5,14,23,32-tetra-tert-butyl-3-N,3-N,12-N,12-N,21-N,21-N,30-N,30-N-octamethyl-38-oxo-9,18,27,36,37,39,40,41-octaaza-38-vanadadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,12,21,30-tetramine

• ChemBase ID: 149865
• Molecular Formular: C56H74N12OV
• Molecular Mass: 982.20806
• Monoisotopic Mass: 981.55481455
• SMILES: CC(C)(C)c1cc2c(c(c1)N(C)C)c1Nc3[nH]c(Nc4c5cc(cc(c5c5n4[V](=O)n1c2Nc1[nH]c(N5)c2c1c(cc(c2)C(C)(C)C)N(C)C)N(C)C)C(C)(C)C)c1c3cc(cc1N(C)C)C(C)(C)C
• Canonical SMILES: CN(c1cc(cc2c1c1Nc3[nH]c(c4c3cc(cc4N(C)C)C(C)(C)C)Nc3n4[V](=O)n1c2Nc1[nH]c(Nc4c2c3cc(cc2N(C)C)C(C)(C)C)c2c1c(cc(c2)C(C)(C)C)N(C)C)C(C)(C)C)C
• InChI: InChI=1S/C56H74N12.O.V/c1-53(2,3)29-21-33-41(37(25-29)65(13)14)49-57-45(33)61-50-42-34(22-30(54(4,5)6)26-38(42)66(15)16)47(58-50)63-52-44-36(24-32(56(10,11)12)28-40(44)68(19)20)48(60-52)64-51-43-35(46(59-51)62-49)23-31(55(7,8)9)27-39(43)67(17)18;;/h21-28,57,60-64H,1-20H3;;/q-2;;+2
• InChIKey: KMBCTUPUECNAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,14,23,32-tetra-tert-butyl-3-N,3-N,12-N,12-N,21-N,21-N,30-N,30-N-octamethyl-38-oxo-9,18,27,36,37,39,40,41-octaaza-38-vanadadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,12,21,30-tetramine
• IUPAC Traditional name: 5,14,23,32-tetra-tert-butyl-3-N,3-N,12-N,12-N,21-N,21-N,30-N,30-N-octamethyl-38-oxo-9,18,27,36,37,39,40,41-octaaza-38-vanadadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene-3,12,21,30-tetramine
• Synonyms: Vanadyl 3,10,17,24-tetra-tert-butyl-1,8,15,22-tetrakis(dimethylamino)-29H,31H-phthalocyanine; 3,10,17,24-四叔丁基-1,8,15,22-四(二甲氨基)-29H,31H-酞菁氧钒

Database IDs

• CAS Number: 61114-01-0
• MDL Number: MFCD00192572
• PubChem SID: 24864548; 162244027
• PubChem CID: 71311433

CALCULATED PROPERTIES

• Acid pKa: 12.656717
• H Acceptors: 5
• H Donor: 6
• LogD (pH = 5.5): 15.683078
• LogD (pH = 7.4): 15.890762
• Log P: 15.8938
• Molar Refractivity: 281.9529 cm^3
• Polarizability: 114.811264 Å^3
• Polar Surface Area: 134.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 810 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 80%
• Empirical Formula (Hill Notation): C56H68N12OV

DETAILS

Sigma Aldrich - 393894

Packaging
500 mg in glass bottle