benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate

C36H31N2O3P — CID 135064663

IUPACbenzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
SMILESC[C@@]1(c2ccccc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31N2O3P/c1-36(30-21-11-4-12-22-30)34(35(39)41-33(28-17-7-2-8-18-28)29-19-9-3-10-20-29)37-27-38(36)42(40,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-27,33-34H,1H3/t34-,36+/m0/s1
InChIKeyDBYCESZVIFAVQW-PUDHBBIYSA-N
MW570.63 g/mol
LogP6.88
Rot. Bonds8

About benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate

benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate (PubChem CID 135064663) has the molecular formula C36H31N2O3P and a molecular weight of 570.63 g/mol. Its IUPAC name is benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
PubChem CID135064663
Molecular FormulaC36H31N2O3P
Molecular Weight570.63 g/mol
Exact Mass570.21
IUPAC Namebenzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
SMILESC[C@@]1(c2ccccc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31N2O3P/c1-36(30-21-11-4-12-22-30)34(35(39)41-33(28-17-7-2-8-18-28)29-19-9-3-10-20-29)37-27-38(36)42(40,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-27,33-34H,1H3/t34-,36+/m0/s1
InChIKeyDBYCESZVIFAVQW-PUDHBBIYSA-N
XLogP6.88
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R,5R)-3-benzyl-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 25231640
methyl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 101878127
benzhydryl (4R,5S)-5-methyl-5-phenyl-1,4-dihydroimidazole-4-carboxylate
CID 101879932
benzhydryl (4R,5R)-5-(3,4-dichlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135056507
benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate
CID 135064662
benzhydryl (4R,5S)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064664
benzhydryl (4R,5R)-5-(4-chlorophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064665
benzhydryl (4R,5S)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate
CID 135064666
benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-(4-methylphenyl)-4H-imidazole-4-carboxylate
CID 135064667
benzhydryl (4R,5R)-5-(2-bromophenyl)-1-diphenylphosphoryl-5-methyl-4H-imidazole-4-carboxylate
CID 135064668
benzhydryl (4R,5S)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135064669
benzhydryl (4R,5R)-1-diphenylphosphoryl-5-(3-methoxyphenyl)-5-methyl-4H-imidazole-4-carboxylate
CID 135064670

Frequently Asked Questions

What is the IUPAC name of benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate?
The IUPAC name of benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate (CID 135064663) is benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate.
What is the SMILES notation for benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate?
The canonical SMILES for benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate is C[C@@]1(c2ccccc2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N=CN1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate?
The InChIKey is DBYCESZVIFAVQW-PUDHBBIYSA-N. The full InChI is InChI=1S/C36H31N2O3P/c1-36(30-21-11-4-12-22-30)34(35(39)41-33(28-17-7-2-8-18-28)29-19-9-3-10-20-29)37-27-38(36)42(40,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-27,33-34H,1H3/t34-,36+/m0/s1.
What are the key properties of benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate?
benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate has a molecular weight of 570.63 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (4R,5R)-1-diphenylphosphoryl-5-methyl-5-phenyl-4H-imidazole-4-carboxylate is sourced from PubChem (CID 135064663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).