nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione

• ChemBase ID: 108250
• Molecular Formular: C34H16O2
• Molecular Mass: 456.48964
• Monoisotopic Mass: 456.11502975
• SMILES: O=C1c2ccccc2c2c3c1ccc1c4ccc5C(=O)c6ccccc6c6c5c4c(cc6)c(cc2)c31
• Canonical SMILES: O=C1c2ccccc2c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c2c(C1=O)cccc2
• InChI: InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H
• InChIKey: YKSGNOMLAIJTLT-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^{22,27}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione; nonacyclo[18.10.2.2^2,^5.0^3,^1^6.0^4,^1^3.0^6,^1^1.0^1^7,^3^1.0^2^2,^2^7.0^2^8,^3^2]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione
• IUPAC Traditional name: violanthrone
• Synonyms: DIBENZANTHRONE, TECH; Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione

Database IDs

• CAS Number: 116-71-2
• MDL Number: MFCD00046330
• PubChem SID: 162095130
• PubChem CID: 8317

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

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05206687

MP Biomedicals Rare Chemical collection