54-oxo-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: 145559
• Molecular Formular: C48H30N8OV
• Molecular Mass: 785.7463
• Monoisotopic Mass: 785.19821712
• SMILES: c1cc2c(cc3c4n5c(c3c2)Nc2[nH]c(Nc3n(c(Nc6[nH]c(N4)c4c6cc6c(c4)cccc6)c4c3cc3c(c4)cccc3)[V]5=O)c3c2cc2c(c3)cccc2)cc1
• Canonical SMILES: O=[V]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cc3c(c2)cccc3)c2c1cc1c(c2)cccc1)c1c5cc2c(c1)cccc2)c1c4cc2c(c1)cccc2
• InChI: InChI=1S/C48H30N8.O.V/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;;/h1-24,49,52-56H;;/q-2;;+2
• InChIKey: UNDBBNHXKIPNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 54-oxo-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-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 2,3-naphthalocyanine; 钒氧2,3-萘酞菁

Database IDs

• CAS Number: 33273-15-3
• MDL Number: MFCD00274333
• PubChem SID: 162239764; 24869497
• PubChem CID: 71311170

CALCULATED PROPERTIES

• Acid pKa: 11.284957
• H Acceptors: 1
• H Donor: 6
• LogD (pH = 5.5): 12.3362
• LogD (pH = 7.4): 12.33615
• Log P: 12.3362
• Molar Refractivity: 215.3757 cm^3
• Polarizability: 96.80134 Å^3
• Polar Surface Area: 121.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 817 nm

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C48H24N8OV

DETAILS

Sigma Aldrich - 458724

Packaging
1 g in glass bottle