2,7,12,17-tetraphenyl-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: 146530
• Molecular Formular: C44H38N4Ni
• Molecular Mass: 681.49272
• Monoisotopic Mass: 680.24499014
• SMILES: c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[Ni]4)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
• Canonical SMILES: C1=CC2NC1C(c1ccccc1)c1ccc3n1[Ni]n1c(C2c2ccccc2)ccc1C(C1NC(C3c2ccccc2)C=C1)c1ccccc1
• InChI: InChI=1S/C44H38N4.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28,33,35,38,40-45,48H;/q-2;+2
• InChIKey: IHVAFDUQVJCHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetraphenyl-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: 2,7,12,17-tetraphenyl-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: Nickel TPP; 5,10,15,20-Tetraphenyl-21H,23H-porphine nickel(II); 四苯基卟啉镍; 5,10,15,20-四苯基-21H,23H-卟吩镍(II)

Database IDs

• CAS Number: 14172-92-0
• MDL Number: MFCD00010727
• PubChem SID: 24855191; 162240724
• PubChem CID: 71311219

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.59402716
• LogD (pH = 7.4): 0.4166237
• Log P: 6.595
• Molar Refractivity: 198.8574 cm^3
• Polarizability: 78.32025 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 525 nm (2nd)

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

• Compostion: dye content, ≥95%
• Empirical Formula (Hill Notation): C44H28N4Ni

DETAILS

Sigma Aldrich - 252204

Packaging
500 mg in glass bottle