8-methyl-6-nitro-1,3-diphenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-2,4,7-trione

• ChemBase ID: 85118
• Molecular Formular: C38H28N5O5P
• Molecular Mass: 665.633181
• Monoisotopic Mass: 665.18280565
• SMILES: n1(c2c(c(c(c(=O)n2C)[N+](=O)[O-])N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)n(c1=O)c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1c(=O)c([N+](=O)[O-])c(c2c1n(c1ccccc1)c(=O)n(c2=O)c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H28N5O5P/c1-40-35-32(36(44)42(28-19-9-3-10-20-28)38(46)41(35)27-17-7-2-8-18-27)33(34(37(40)45)43(47)48)39-49(29-21-11-4-12-22-29,30-23-13-5-14-24-30)31-25-15-6-16-26-31/h2-26H,1H3
• InChIKey: TZDIVYZIBWFGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-6-nitro-1,3-diphenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-2,4,7-trione
• IUPAC Traditional name: 8-methyl-6-nitro-1,3-diphenyl-5-[(triphenyl-$l^{5}-phosphanylidene)amino]pyrido[2,3-d]pyrimidine-2,4,7-trione
• Synonyms: 8-methyl-6-nitro-1,3-diphenyl-5-[(1,1,1-triphenyl-lambda~5~-phosphanylidene)amino]-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-2,4,7-trione

Database IDs

• MDL Number: MFCD00277106
• PubChem SID: 162072234
• PubChem CID: 2785907

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.690489
• LogD (pH = 7.4): 7.6905
• Log P: 7.6905
• Molar Refractivity: 196.2128 cm^3
• Polarizability: 70.87616 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false