[2-(4-chlorophenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]triphenylphosphanium perchlorate

• ChemBase ID: 193228
• Molecular Formular: C38H32Cl2N3O6P
• Molecular Mass: 728.556941
• Monoisotopic Mass: 727.14057775
• SMILES: c1(c(oc(n1)c1ccc(cc1)Cl)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl](=O)(=O)(=O)[O-]
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Clc1ccc(cc1)c1oc(c(n1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C38H32ClN3O2P.ClHO4/c39-30-21-19-28(20-22-30)36-40-37(38(44-36)41-24-27-23-29(26-41)34-17-10-18-35(43)42(34)25-27)45(31-11-4-1-5-12-31,32-13-6-2-7-14-32)33-15-8-3-9-16-33;2-1(3,4)5/h1-22,27,29H,23-26H2;(H,2,3,4,5)/q+1;/p-1/t27?,29-;/m0./s1
• InChIKey: KCAAJJPVQUZTDG-CDULFRBTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]triphenylphosphanium perchlorate
• IUPAC Traditional name: [2-(4-chlorophenyl)-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazol-4-yl]triphenylphosphanium perchlorate

Database IDs

• PubChem SID: 164249138
• PubChem CID: 52993772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.353717
• LogD (pH = 7.4): 7.353717
• Log P: 7.353717
• Molar Refractivity: 193.9433 cm^3
• Polarizability: 70.11674 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: ClO4-
• Classification: Derivatives & analogs of Natural Compounds