(1Z,6Z,12Z,17Z)-4,5,9,10,14,15,19,20-octaethyl-22-oxo-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene

• ChemBase ID: 303426
• Molecular Formular: C36H44N4OV
• Molecular Mass: 599.70226
• Monoisotopic Mass: 599.29547155
• SMILES: CCc1c(c2=CC3=NC(=Cc4c(c(c5n4[V](=O)n2c1=CC1=NC(=C5)C(=C1CC)CC)CC)CC)C(=C3CC)CC)CC
• Canonical SMILES: CCC1=C(CC)C2=Cc3c(CC)c(c4n3[V](=O)n3c(=CC1=N2)c(CC)c(c3=CC1=NC(=C4)C(=C1CC)CC)CC)CC
• InChI: InChI=1S/C36H44N4.O.V/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;;/h17-20H,9-16H2,1-8H3;;/q-2;;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
• InChIKey: XIJDRZKWTNMUAR-YAJYDHHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,6Z,12Z,17Z)-4,5,9,10,14,15,19,20-octaethyl-22-oxo-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-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
• IUPAC Traditional name: (1Z,6Z,12Z,17Z)-4,5,9,10,14,15,19,20-octaethyl-22-oxo-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-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
• Synonyms: Octaethylporphine oxide; Vanadium(IV) octaethylporphine oxide; 八乙基卟吩氧钒(IV)

Database IDs

• CAS Number: 27860-55-5
• MDL Number: MFCD00058868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 12.123365
• LogD (pH = 7.4): 12.124584
• Log P: 12.1246
• Molar Refractivity: 168.8459 cm^3
• Polarizability: 72.3871 Å^3
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• TSCA Listed: 否