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

• ChemBase ID: 193068
• Molecular Formular: C38H33ClN3O6P
• Molecular Mass: 694.111881
• Monoisotopic Mass: 693.1795501
• SMILES: c1(c(oc(n1)c1ccccc1)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.O=c1cccc2n1C[C@@H]1C[C@H]2CN(C1)c1oc(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H33N3O2P.ClHO4/c42-35-23-13-22-34-30-24-28(26-41(34)35)25-40(27-30)38-37(39-36(43-38)29-14-5-1-6-15-29)44(31-16-7-2-8-17-31,32-18-9-3-10-19-32)33-20-11-4-12-21-33;2-1(3,4)5/h1-23,28,30H,24-27H2;(H,2,3,4,5)/q+1;/p-1/t28?,30-;/m0./s1
• InChIKey: NWUGHVVKWXFIMO-LJPAVBQTSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248978
• PubChem CID: 52993765

CALCULATED PROPERTIES

• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7496724
• LogD (pH = 7.4): 6.7496724
• Log P: 6.7496724
• Molar Refractivity: 189.1385 cm^3
• Polarizability: 68.28259 Å^3

PROPERTIES

Product Information

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