CAS 1661-03-6|MAGNESIUM PHTHALOCYANINE|9,18,27,36,37,39,40,41-octaaza-38-magnesadecacyclo[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...

General Information

Structure

Molecular Formula

C₃₂H₁₆MgN₈

Molecular Mass

536.82804

Exact Mass

536.13483425

Charge

InChI

InChI=1S/C32H16N8.Mg/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

NIQREIWCURIAMA-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.1627774

LogD (pH = 7.4)

6.1628

Log P

6.1628

Molar Refractivity

156.9528

Polarizability

63.487373

Polar Surface Area

87.2

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

MAGNESIUM PHTHALOCYANINE

IUPAC Traditional name

9,18,27,36,37,39,40,41-octaaza-38-magnesadecacyclo[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

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Registration numbers