nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,21,23,25,28,31-hexadecaene-12,27-dione

• ChemBase ID: 107663
• Molecular Formular: C34H16O2
• Molecular Mass: 456.48964
• Monoisotopic Mass: 456.11502975
• SMILES: O=C1c2ccccc2c2c3c1ccc1c4ccc5c6ccccc6C(=O)c6c5c4c(cc6)c(cc2)c31
• Canonical SMILES: O=C1c2ccccc2c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H
• InChIKey: BSIHWSXXPBAGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,21,23,25,28,31-hexadecaene-12,27-dione
• IUPAC Traditional name: nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,21,23,25,28,31-hexadecaene-12,27-dione
• Synonyms: ALIZANTHRENE VIOLET

Database IDs

• CAS Number: 128-64-3
• PubChem SID: 162093963
• PubChem CID: 67189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.5400696
• LogD (pH = 7.4): 7.5400696
• Log P: 7.5400696
• Molar Refractivity: 142.4802 cm^3
• Polarizability: 62.28102 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204524

MP Biomedicals Rare Chemical collection