CAS 14325-24-7|PHTHALOCYANINE, MANGANESE|9,18,27,36,37,39,40,41-octaaza-38-manganadecacyclo[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...

General Information

Structure

Molecular Formula

C₃₂H₁₆MnN₈

Molecular Mass

567.461089

Exact Mass

567.08783765

Charge

InChI

InChI=1S/C32H16N8.Mn/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

ICIFYHOILPYQKB-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

c1cc2c(cc1)c1N=C3N=C(N=c4c5ccccc5c5=NC6=NC(=Nc2n1[Mn]n45)c1ccccc61)c1ccccc31

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.2627993

LogD (pH = 7.4)

6.2628

Log P

6.2628

Molar Refractivity

156.9528

Polarizability

64.23765

Polar Surface Area

87.2

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

MP Biomedicals

05222333

Academic Data

Wikipedia

Manganese(II)_phthalocyanine

PubChem

2735074

Data Source

Names and Identifiers

IUPAC name

9,18,27,36,37,39,40,41-octaaza-38-manganadecacyclo[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 (9Z,18Z,26Z,35Z)-9,18,27,36,37,39,40,41-octaaza-38-manganadecacyclo[17.17.3.1¹⁰,¹⁷.1²⁸,³⁵.0²,⁷.0⁸,³⁷.0¹¹,¹⁶.0²⁰,²⁵.0²⁶,³⁹.0²⁹,³⁴]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, MANGANESEManganese(II) phthalocyanine

IUPAC Traditional name