19,33-dichlorononacyclo[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: 108904
• Molecular Formular: C34H14Cl2O2
• Molecular Mass: 525.37976
• Monoisotopic Mass: 524.03708505
• SMILES: Clc1c2c3ccccc3C(=O)c3c2c2c(cc3)c3cc(Cl)c4c5ccccc5C(=O)c5c4c3c(cc5)c2c1
• Canonical SMILES: O=C1c2ccccc2c2c3c1ccc1c3c(cc2Cl)c2c3c1cc(Cl)c1c3c(cc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C34H14Cl2O2/c35-25-13-23-18-10-12-22-32-28(18)24(14-26(36)30(32)16-6-2-4-8-20(16)34(22)38)17-9-11-21-31(27(17)23)29(25)15-5-1-3-7-19(15)33(21)37/h1-14H
• InChIKey: KOTVVDDZWMCZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19,33-dichlorononacyclo[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: 19,33-dichlorononacyclo[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: INDANTHRENE BRILLIANT VIOLET

Database IDs

• CAS Number: 12663-54-6
• EC Number: 215-380-5
• PubChem SID: 162094803
• PubChem CID: 14884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.748158
• LogD (pH = 7.4): 8.748158
• Log P: 8.748158
• Molar Refractivity: 152.0898 cm^3
• Polarizability: 65.64562 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05209180

MP Biomedicals Rare Chemical collection