CAS 3317-67-7|9,18,27,36,37,39,40,41-octaaza-38-cobaltadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22...

General Information

Structure

Molecular Formula

C₃₂H₁₆CoN₈

Molecular Mass

571.45624

Exact Mass

571.08298755

Charge

InChI

InChI=1S/C32H16N8.Co/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2

InChIKey

MPMSMUBQXQALQI-UHFFFAOYSA-N

Canonic Smiles

c1ccc2c(c1)C1=NC2=Nc2c3ccccc3c3n2[Co]n2c(=N1)c1ccccc1c2=NC1=NC(=N3)c2c1cccc2

Isomeric Smiles

[Co]1n2c3=NC4=NC(=Nc5c6ccccc6c(N=C6N=C(N=c2c2c3cccc2)c2ccccc62)n15)c1ccccc41

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.3127995

LogD (pH = 7.4)

6.3128

Log P

6.3128

Molar Refractivity

156.9528

Polarizability

64.35662

Polar Surface Area

87.2

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

9,18,27,36,37,39,40,41-octaaza-38-cobaltadecacyclo[17.17.3.1^{10,17}.1^{28,35}.0^{2,7}.0^{8,37}.0^{11,16}.0^{20,25}.0^{26,39}.0^{29,34}]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaene

Synonyms

PHTHALOCYANINE, COBALT

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

3317-67-7

EC Number

222-012-7

PubChem CID

2734991

PubChem SID