CAS 100012-45-1|9-chloro-3-[(E)-2-[(3E)-3-{2-[(3E)-9-chloro-2-ethyl-2-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-phenylcyclopen...

General Information

Structure

Molecular Formula

C₄₁H₃₃BCl₂F₄N₂

Molecular Mass

711.4247328

Exact Mass

710.20499771

Charge

InChI

InChI=1S/C41H33Cl2N2.BF4/c1-3-44-35(31-14-8-12-29-33(42)20-24-37(44)40(29)31)22-18-27-16-17-28(39(27)26-10-6-5-7-11-26)19-23-36-32-15-9-13-30-34(43)21-25-38(41(30)32)45(36)4-2;2-1(3,4)5/h5-15,18-25H,3-4,16-17H2,1-2H3;/q+1;-1

InChIKey

ARGQPGULWAESKB-UHFFFAOYSA-N

Canonic Smiles

F[B-](F)(F)F.CC[N+]1=C(/C=C/C2=C(/C(=C/C=c\3/n(CC)c4c5c3cccc5c(cc4)Cl)/CC2)c2ccccc2)c2c3c1ccc(c3ccc2)Cl

Isomeric Smiles

[B-](F)(F)(F)F.CCn1c2ccc(c3c2c(/c/1=C\C=C\1/CCC(=C1c1ccccc1)/C=C/C1=[N+](c2ccc(c4c2c1ccc4)Cl)CC)ccc3)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.8342285

LogD (pH = 7.4)

6.834235

Log P

6.834235

Molar Refractivity

205.8234

Polarizability

75.17492

Polar Surface Area

6.25

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

9-chloro-3-[(E)-2-[(3E)-3-{2-[(3E)-9-chloro-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-phenylcyclopent-1-en-1-yl]ethenyl]-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),2,4,6,8(12),9-hexaen-2-ium; tetrafluoroboranuide 9-chloro-3-{2-[3-(2-{9-chloro-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-phenylcyclopent-1-en-1-yl]ethenyl}-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),2,4,6,8,10-hexaen-2-ium; tetrafluoroboranuide

IUPAC Traditional name

9-chloro-3-[(E)-2-[(3E)-3-{2-[(3E)-9-chloro-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-phenylcyclopent-1-en-1-yl]ethenyl]-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),2,4,6,8(12),9-hexaen-2-ium tetrafluoroborate 9-chloro-3-{2-[3-(2-{9-chloro-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-phenylcyclopent-1-en-1-yl]ethenyl}-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),2,4,6,8,10-hexaen-2-ium tetrafluoroborate

Synonyms

6-Chloro-2-[2-(3-[(6-chloro-1-ethylbenz[c,d,]indole-2[1H]-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1-ethylbenz[c,d]indolium tetrafluoroborateIR-1051

Names and Identifiers

Registration numbers

CAS Number

100012-45-1

MDL Number

MFCD00191903

PubChem SID

2489304824865295162226413

PubChem CID

16212601

Registration numbers

Properties

Product Information

Compostion

Dye content, 95%

Empirical Formula (Hill Notation)

C41H33BCl2F4N2

Physical Property

Melting Point

230 °C (dec.)(lit.)

Absorption Wavelength

λmax 1051 nm

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

Sigma Aldrich

405167

Other Notes
Q-switching IR laser dye. λmaX = 1050nm (C2H5OH)

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC name

IUPAC Traditional name

9-chloro-3-[(E)-2-[(3E)-3-{2-[(3E)-9-chloro-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaen-3-ylidene]ethylidene}-2-phenylcyclopent-1-en-1-yl]ethenyl]-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),2,4,6,8(12),9-hexaen-2-ium tetrafluoroborate 9-chloro-3-{2-[3-(2-{9-chloro-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaen-3-ylidene}ethylidene)-2-phenylcyclopent-1-en-1-yl]ethenyl}-2-ethyl-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),2,4,6,8,10-hexaen-2-ium tetrafluoroborate

Synonyms

6-Chloro-2-[2-(3-[(6-chloro-1-ethylbenz[c,d,]indole-2[1H]-ylidene)ethylidene]-2-phenyl-1-cyclopenten-1-yl)ethenyl]-1-ethylbenz[c,d]indolium tetrafluoroborateIR-1051

Registration numbers

CAS Number

100012-45-1

MDL Number

MFCD00191903

PubChem SID

2489304824865295162226413

PubChem CID

16212601

Properties