(1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one

C34H29N2OP — CID 91432277

IUPAC(1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one
SMILESO=C1[C@@H]2CC3CC=CC=C3N2[C@@H](c2ccccc2P(c2ccccc2)c2ccccc2)N1c1ccccc1
InChIInChI=1S/C34H29N2OP/c37-34-31-24-25-14-10-12-22-30(25)36(31)33(35(34)26-15-4-1-5-16-26)29-21-11-13-23-32(29)38(27-17-6-2-7-18-27)28-19-8-3-9-20-28/h1-13,15-23,25,31,33H,14,24H2/t25?,31-,33-/m0/s1
InChIKeyLJXLQTWHXQPXOY-VHRQNWIUSA-N
MW512.59 g/mol
LogP6.02
Rot. Bonds5

About (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one

(1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one (PubChem CID 91432277) has the molecular formula C34H29N2OP and a molecular weight of 512.59 g/mol. Its IUPAC name is (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one.

Molecular Properties

Compound Name(1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one
PubChem CID91432277
Molecular FormulaC34H29N2OP
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name(1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one
SMILESO=C1[C@@H]2CC3CC=CC=C3N2[C@@H](c2ccccc2P(c2ccccc2)c2ccccc2)N1c1ccccc1
InChIInChI=1S/C34H29N2OP/c37-34-31-24-25-14-10-12-22-30(25)36(31)33(35(34)26-15-4-1-5-16-26)29-21-11-13-23-32(29)38(27-17-6-2-7-18-27)28-19-8-3-9-20-28/h1-13,15-23,25,31,33H,14,24H2/t25?,31-,33-/m0/s1
InChIKeyLJXLQTWHXQPXOY-VHRQNWIUSA-N
XLogP6.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one?
The IUPAC name of (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one (CID 91432277) is (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one.
What is the SMILES notation for (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one?
The canonical SMILES for (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one is O=C1[C@@H]2CC3CC=CC=C3N2[C@@H](c2ccccc2P(c2ccccc2)c2ccccc2)N1c1ccccc1.
What is the InChIKey of (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one?
The InChIKey is LJXLQTWHXQPXOY-VHRQNWIUSA-N. The full InChI is InChI=1S/C34H29N2OP/c37-34-31-24-25-14-10-12-22-30(25)36(31)33(35(34)26-15-4-1-5-16-26)29-21-11-13-23-32(29)38(27-17-6-2-7-18-27)28-19-8-3-9-20-28/h1-13,15-23,25,31,33H,14,24H2/t25?,31-,33-/m0/s1.
What are the key properties of (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one?
(1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one has a molecular weight of 512.59 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS)-1-(2-diphenylphosphanylphenyl)-2-phenyl-3a,4,4a,5-tetrahydro-1H-imidazo[1,5-a]indol-3-one is sourced from PubChem (CID 91432277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).