4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-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: 149300
• Molecular Formular: C32H46N4Ni
• Molecular Mass: 545.42784
• Monoisotopic Mass: 544.30759039
• SMILES: CCc1c(c2CC3NC(Cc4c(c(c5n4[Ni]n2c1CC1NC(C5)C(=C1C)CC)C)CC)C(=C3CC)C)C
• Canonical SMILES: CCC1=C(C)C2NC1Cc1c(C)c(c3n1[Ni]n1c(C2)c(CC)c(c1CC1NC(C3)C(=C1CC)C)C)CC
• InChI: InChI=1S/C32H46N4.Ni/c1-9-21-17(5)25-14-30-23(11-3)19(7)27(35-30)16-32-24(12-4)20(8)28(36-32)15-31-22(10-2)18(6)26(34-31)13-29(21)33-25;/h25,28-29,32-33,36H,9-16H2,1-8H3;/q-2;+2
• InChIKey: JSWWRUTXEYNCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-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: 4,9,14,19-tetraethyl-5,10,15,20-tetramethyl-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: Etioporphyrin I nickel; 初卟啉镍

Database IDs

• CAS Number: 14055-19-7
• MDL Number: MFCD00058900
• PubChem SID: 162243468; 24862509
• PubChem CID: 71311405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.414504
• LogD (pH = 7.4): -2.6432996
• Log P: 3.7834
• Molar Refractivity: 156.5086 cm^3
• Polarizability: 61.682007 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 4
• 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

• Empirical Formula (Hill Notation): C32H36N4Ni

DETAILS

Sigma Aldrich - 365335

Packaging
250 mg in glass bottle