54-oxo-3,16,29,42-tetraphenyl-13,26,39,52,53,55,56,57-octaaza-54-vanadatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene

• ChemBase ID: 137150
• Molecular Formular: C72H46N8OV
• Molecular Mass: 1090.13014
• Monoisotopic Mass: 1089.32341763
• SMILES: c1ccc(cc1)c1c2ccccc2cc2c1c1Nc3[nH]c(Nc4c5cc6ccccc6c(c5c5n4[V](=O)n1c2Nc1[nH]c(N5)c2c1c(c1ccccc1c2)c1ccccc1)c1ccccc1)c1c3cc2ccccc2c1c1ccccc1
• Canonical SMILES: O=[V]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cc3c(c2c2ccccc2)cccc3)c2c1c(c1ccccc1)c1c(c2)cccc1)c1c5c(c2ccccc2)c2c(c1)cccc2)c1c4c(c2ccccc2)c2c(c1)cccc2
• InChI: InChI=1S/C72H46N8.O.V/c1-5-21-41(22-6-1)57-49-33-17-13-29-45(49)37-53-61(57)69-73-65(53)78-70-63-55(39-47-31-15-19-35-51(47)59(63)43-25-9-3-10-26-43)67(75-70)80-72-64-56(40-48-32-16-20-36-52(48)60(64)44-27-11-4-12-28-44)68(76-72)79-71-62-54(66(74-71)77-69)38-46-30-14-18-34-50(46)58(62)42-23-7-2-8-24-42;;/h1-40,73,76-80H;;/q-2;;+2
• InChIKey: JHMQZZIYPGVZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 54-oxo-3,16,29,42-tetraphenyl-13,26,39,52,53,55,56,57-octaaza-54-vanadatetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
• IUPAC Traditional name: 54-oxo-3,16,29,42-tetraphenyl-13,26,39,52,53,55,56,57-octaaza-54-vanadatetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
• Synonyms: Vanadyl 5,14,23,32-tetraphenyl-2,3-naphthalocyanine; 5,14,23,32-四苯基-2,3-萘酞菁氧钒

Database IDs

• CAS Number: 131220-68-3
• MDL Number: MFCD00192574
• PubChem SID: 162231415
• PubChem CID: 71310026

CALCULATED PROPERTIES

• Acid pKa: 11.13869
• H Acceptors: 1
• H Donor: 6
• LogD (pH = 5.5): 19.0738
• LogD (pH = 7.4): 19.07373
• Log P: 19.0738
• Molar Refractivity: 315.9205 cm^3
• Polarizability: 141.28896 Å^3
• Polar Surface Area: 121.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 846 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 70%
• Empirical Formula (Hill Notation): C72H40N8OV