38-oxo-4,13,22,31-tetraphenoxy-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

• ChemBase ID: 147936
• Molecular Formular: C56H38N8O5V
• Molecular Mass: 953.89302
• Monoisotopic Mass: 953.24047586
• SMILES: c1ccc(cc1)Oc1ccc2c(c1)c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[V](=O)n1c2Nc1[nH]c(N5)c2c1cc(cc2)Oc1ccccc1)Oc1ccccc1)c1c3ccc(c1)Oc1ccccc1
• Canonical SMILES: O=[V]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cc(cc2)Oc2ccccc2)c2c1ccc(c2)Oc1ccccc1)c1c5ccc(c1)Oc1ccccc1)c1c4ccc(c1)Oc1ccccc1
• InChI: InChI=1S/C56H38N8O4.O.V/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;;/h1-32,57,60-64H;;/q-2;;+2
• InChIKey: QLJKMZISJZORJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 38-oxo-4,13,22,31-tetraphenoxy-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
• IUPAC Traditional name: 38-oxo-4,13,22,31-tetraphenoxy-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
• Synonyms: Vanadyl 2,9,16,23-tetraphenoxy-29H,31H-phthalocyanine; 2,9,16,23-四苯氧基-29H,31H-酞菁氧钒

Database IDs

• CAS Number: 109738-21-8
• MDL Number: MFCD00192573
• PubChem SID: 162242117; 24865936
• PubChem CID: 71311314

CALCULATED PROPERTIES

• Acid pKa: 11.795579
• H Acceptors: 1
• H Donor: 6
• LogD (pH = 5.5): 14.0434
• LogD (pH = 7.4): 14.043385
• Log P: 14.0434
• Molar Refractivity: 254.5381 cm^3
• Polarizability: 107.700386 Å^3
• Polar Surface Area: 158.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 710 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 98%
• Empirical Formula (Hill Notation): C56H32N8O5V

DETAILS

Sigma Aldrich - 414387

Packaging
1 g in glass bottle