CAS 58356-65-3|MANGANESE meso-TETRAPHENYLPORPHINE ACETATE|2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,1...

General Information

Structure

Molecular Formula

C₄₆H₃₂MnN₄O₂

Molecular Mass

727.709929

Exact Mass

727.19057138

Charge

InChI

InChI=1S/C44H28N4.C2H4O2.Mn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;1-2(3)4;/h1-28H;1H3,(H,3,4);/q-2;;+2/b41-33-,41-34?,42-35?,42-37?,43-36+,43-38?,44-39?,44-40?;;

InChIKey

UFMFSWMECMUSKE-MUCHEDAJSA-N

Canonic Smiles

c1ccc(cc1)C1=C2C=CC(=N2)C(=c2n3[Mn]n4c1ccc4C(=C1C=CC(=N1)C(=c3cc2)c1ccccc1)c1ccccc1)c1ccccc1.CC(=O)O

Isomeric Smiles

CC(=O)O.[Mn]1n2c3ccc2C(=C2C=CC(=N2)C(=c2ccc(=C(c4ccccc4)C4=NC(=C3c3ccccc3)C=C4)n12)c1ccccc1)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

10.653123

LogD (pH = 7.4)

10.654384

Log P

10.6544

Molar Refractivity

194.2228

Polarizability

87.639244

Polar Surface Area

35.64

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

MANGANESE meso-TETRAPHENYLPORPHINE ACETATE

IUPAC name

2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene; acetic acid

IUPAC Traditional name

2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-manganahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene; acetic acid

Names and Identifiers

Registration numbers

CAS Number

58356-65-3

PubChem CID

44135862

PubChem SID

162097379

Registration numbers

Properties

Product Information

Certificate of Analysis