5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one

• ChemBase ID: 287493
• Molecular Formular: C18H6Cl4N2O
• Molecular Mass: 408.06504
• Monoisotopic Mass: 405.92342354
• SMILES: O=C1n2c(nc3c4c2cccc4ccc3)c2c1c(c(c(c2Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)n1c2nc2c3c1cccc3ccc2
• InChI: InChI=1S/C18H6Cl4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H
• InChIKey: UBZVRROHBDDCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.7.1.0^2,^1^0.0^4,^9.0^1^6,^2^0]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one
• IUPAC Traditional name: 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.7.1.0^2,^1^0.0^4,^9.0^1^6,^2^0]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one
• Synonyms: 8,9,10,11-Tetrachloro-12H-isoindolo[2,1-a]perimidin-12-one

Database IDs

• CAS Number: 20749-68-2
• MDL Number: MFCD00280862
• PubChem SID: 180673024
• PubChem CID: 88680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.069226
• LogD (pH = 7.4): 6.069226
• Log P: 6.069226
• Molar Refractivity: 102.3461 cm^3
• Polarizability: 39.165207 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%