CAS 258278-25-0|1,3-Bis(2,6-bis(isopropyl)phenyl)imidazolin-3-ium chloride|1,3-Bis[2,6-bis(isopropyl)phenyl]-4,5-dihydro-1H-imidazol-3-ium chloride|1,3-Bis[2,6-bis(prop-2-yl)phenyl]-4,5-dihydro-1H-i...

General Information

Structure

Molecular Formula

C₂₇H₃₉ClN₂

Molecular Mass

427.06496

Exact Mass

426.28017694

Charge

InChI

InChI=1S/C27H39N2.ClH/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;/h9-14,17-21H,15-16H2,1-8H3;1H/q+1;/p-1

InChIKey

LWPXTYZKAWSRIP-UHFFFAOYSA-M

Canonic Smiles

CC(c1cccc(c1N1CC[N+](=C1)c1c(cccc1C(C)C)C(C)C)C(C)C)C.[Cl-]

Isomeric Smiles

[N+]1(=CN(c2c(cccc2C(C)C)C(C)C)CC1)c1c(cccc1C(C)C)C(C)C.[Cl-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.8442154

LogD (pH = 7.4)

4.8442154

Log P

4.8442154

Molar Refractivity

138.3025

Polarizability

48.709724

Polar Surface Area

6.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1,3-Bis[2,6-bis(isopropyl)phenyl]-4,5-dihydro-1H-imidazol-3-ium chloride1,3-Bis(2,6-bis(isopropyl)phenyl)imidazolin-3-ium chloride1,3-Bis[2,6-bis(prop-2-yl)phenyl]-4,5-dihydro-1H-imidazol-3-ium chlorideN,N′-(2,6-二异丙基苯基)二氢咪唑鎓氯化物1,3-Bis-(2,6-diisopropylphenyl)imidazolinium chloride1,3-双-(2,6-二异丙基苯基)咪唑鎓氯化物N,N′-(2,6-Diisopropylphenyl)dihydroimidazolium chloride

IUPAC Traditional name

1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1$l^{5},3-imidazol-1-ylium chloride 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1λ⁵,3-imidazol-1-ylium chloride

IUPAC name

1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1$l^{5},3-imidazol-1-ylium chloride 1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1λ⁵,3-imidazol-1-ylium chloride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Physical Property

Melting Point

289-293°C

289-293 °C(lit.)

Product Information

Empirical Formula (Hill Notation)

C27H39ClN2

Purity

97%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

656623

Packaging
1, 5 g in glass bottle
Application
N-Heterocyclic Carbene Ligands

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Academic Data

Commercial Catalog

Names and Identifiers

Synonyms

IUPAC Traditional name

1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1$l^{5},3-imidazol-1-ylium chloride 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1λ⁵,3-imidazol-1-ylium chloride

IUPAC name

1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1$l^{5},3-imidazol-1-ylium chloride 1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1λ⁵,3-imidazol-1-ylium chloride

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Properties

Physical Property

Melting Point