22-oxo-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

• ChemBase ID: 145727
• Molecular Formular: C44H38N4OV
• Molecular Mass: 689.74022
• Monoisotopic Mass: 689.24852136
• SMILES: c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[V]4=O)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
• Canonical SMILES: O=[V]1n2c3ccc2C(C2C=CC(C(c4n1c(cc4)C(C1NC(C3c3ccccc3)C=C1)c1ccccc1)c1ccccc1)N2)c1ccccc1
• InChI: InChI=1S/C44H38N4.O.V/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: PVZWGIZMCAARHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 22-oxo-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-vanadahexacyclo[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: 22-oxo-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-vanadahexacyclo[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: Oxo[5,10,15,20-tetraphenylporphinato(2-)]vanadium; Vanadyl(IV) meso-tetraphenylporphine; 5,10,15,20-Tetraphenyl-21H,23H-porphine vanadium(IV) oxide; 氧代[5,10,15,20-四苯基卟吩(2-)]钒; 氧钒(IV)基内消旋-四苯基卟吩; 四苯基卟吩氧化钒

Database IDs

• CAS Number: 14705-63-6
• MDL Number: MFCD00012154
• PubChem SID: 162239930; 24857122
• PubChem CID: 71311184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.033459824
• LogD (pH = 7.4): 1.6676894
• Log P: 7.1092
• Molar Refractivity: 196.8877 cm^3
• Polarizability: 78.49819 Å^3
• Polar Surface Area: 50.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 423 nm

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C44H28N4OV

DETAILS

Sigma Aldrich - 283649

Packaging
2.5 g in glass bottle
500 mg in glass bottle