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

• ChemBase ID: 150568
• Molecular Formular: C36H54N4Ni
• Molecular Mass: 601.53416
• Monoisotopic Mass: 600.37019065
• SMILES: CCc1c(c2n3c1CC1NC(Cc4n(c(c(c4CC)CC)CC4NC(C2)C(=C4CC)CC)[Ni]3)C(=C1CC)CC)CC
• Canonical SMILES: CCC1=C(CC)C2NC1Cc1c(CC)c(c3n1[Ni]n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)CC)CC)CC
• InChI: InChI=1S/C36H54N4.Ni/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: BZDCCQBYLALVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,9,10,14,15,19,20-octaethyl-21,23,24,25-tetraaza-22-nickelahexacyclo[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-nickelahexacyclo[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 nickel(II); 2,3,7,8,12,13,17,18-八乙基-21H,23H-卟吩镍(II)

Database IDs

• CAS Number: 24803-99-4
• MDL Number: MFCD00010242
• PubChem SID: 162244729; 24856181
• PubChem CID: 71311474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.83011
• LogD (pH = 7.4): -1.0840821
• Log P: 5.3686
• Molar Refractivity: 174.9126 cm^3
• Polarizability: 69.05432 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 392 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H44N4Ni

DETAILS

Sigma Aldrich - 269948

Packaging
100 mg in glass bottle