6,19,32,45-tetra-tert-butyl-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: 149253
• Molecular Formular: C64H62N8OV
• Molecular Mass: 1010.17158
• Monoisotopic Mass: 1009.44861814
• SMILES: CC(C)(C)c1ccc2cc3c(cc2c1)c1Nc2[nH]c(Nc4c5cc6ccc(cc6cc5c5n4[V](=O)n1c3Nc1[nH]c(N5)c3c1cc1cc(ccc1c3)C(C)(C)C)C(C)(C)C)c1c2cc2ccc(cc2c1)C(C)(C)C
• Canonical SMILES: O=[V]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cc3c(c2)ccc(c3)C(C)(C)C)c2c1cc1c(c2)cc(cc1)C(C)(C)C)c1c5cc2c(c1)cc(cc2)C(C)(C)C)c1c4cc2c(c1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C64H62N8.O.V/c1-61(2,3)41-17-13-33-25-45-49(29-37(33)21-41)57-65-53(45)70-58-51-31-39-23-43(63(7,8)9)19-15-35(39)27-47(51)55(67-58)72-60-52-32-40-24-44(64(10,11)12)20-16-36(40)28-48(52)56(68-60)71-59-50-30-38-22-42(62(4,5)6)18-14-34(38)26-46(50)54(66-59)69-57;;/h13-32,65,68-72H,1-12H3;;/q-2;;+2
• InChIKey: GRXCWFAZGQDIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,19,32,45-tetra-tert-butyl-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: 6,19,32,45-tetra-tert-butyl-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 2,11,20,29-tetra-tert-butyl-2,3-naphthalocyanine; 2,11,20,29-四叔丁基-2,3-萘酞菁氧钒

Database IDs

• CAS Number: 105011-00-5
• MDL Number: MFCD00216604
• PubChem SID: 162243421; 24867110
• PubChem CID: 71311397

CALCULATED PROPERTIES

• Acid pKa: 11.556972
• H Acceptors: 1
• H Donor: 6
• LogD (pH = 5.5): 18.845
• LogD (pH = 7.4): 18.844973
• Log P: 18.845
• Molar Refractivity: 290.0393 cm^3
• Polarizability: 125.996826 Å^3
• Polar Surface Area: 121.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 808 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C64H56N8OV

DETAILS

Sigma Aldrich - 432962

Packaging
500 mg in glass bottle