4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

• ChemBase ID: 140191
• Molecular Formular: C36H54CuN4
• Molecular Mass: 606.38676
• Monoisotopic Mass: 605.36444525
• SMILES: CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[Cu]3)C(=C1CC)CC)CC
• Canonical SMILES: CCC1=C(CC)C2NC1Cc1c(CC)c(c3n1[Cu]n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)CC)CC)CC
• InChI: InChI=1S/C36H54N4.Cu/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h29-30,35-37,40H,9-20H2,1-8H3;/q-2;+2
• InChIKey: IGPJCGBMFIBZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• IUPAC Traditional name: 4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-cuprahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• Synonyms: 2,3,7,8,12,13,17,18-Octaethyl-21H,23H-porphine copper(II); 2,3,7,8,12,13,17,18-八乙基-21H,23H-卟吩铜(II)

Database IDs

• CAS Number: 14409-63-3
• MDL Number: MFCD00012150
• PubChem SID: 162234435; 24855421
• PubChem CID: 71310385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5301099
• LogD (pH = 7.4): -0.7840821
• Log P: 5.6686
• Molar Refractivity: 174.9126 cm^3
• Polarizability: 69.11743 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 399 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ~95%
• Empirical Formula (Hill Notation): C36H44CuN4

DETAILS

Sigma Aldrich - 257540

Packaging
100 mg in glass bottle