(1Z,6Z,12Z,17Z)-4,9,15,19-tetraethyl-5,10,14,20-tetramethyl-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: 303428
• Molecular Formular: C32H36N4OV
• Molecular Mass: 543.59594
• Monoisotopic Mass: 543.23287129
• SMILES: CCc1c(c2=CC3=NC(=Cc4c(c(c5n4[V](=O)n2c1=CC1=NC(=C5)C(=C1CC)C)C)CC)C(=C3CC)C)C
• Canonical SMILES: CCC1=C(C)C2=Cc3c(C)c(c4n3[V](=O)n3c(=CC1=N2)c(CC)c(c3=CC1=NC(=C4)C(=C1CC)C)C)CC
• InChI: InChI=1S/C32H36N4.O.V/c1-9-21-17(5)25-13-26-18(6)23(11-3)31(34-26)16-32-24(12-4)20(8)28(36-32)15-30-22(10-2)19(7)27(35-30)14-29(21)33-25;;/h13-16H,9-12H2,1-8H3;;/q-2;;+2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: ZEMMNMFMLYVGFY-HXFTUNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,6Z,12Z,17Z)-4,9,15,19-tetraethyl-5,10,14,20-tetramethyl-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)-4,9,15,19-tetraethyl-5,10,14,20-tetramethyl-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: Vanadium(IV) etioporphyrin III oxide; 氧化初卟啉钒(IV)

Database IDs

• CAS Number: 15709-03-2
• MDL Number: MFCD00058901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 10.538086
• LogD (pH = 7.4): 10.539384
• Log P: 10.5394
• Molar Refractivity: 150.4419 cm^3
• Polarizability: 65.0009 Å^3
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• TSCA Listed: 否