methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate

C29H30N2O3P2 — CID 135064621

IUPACmethyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate
SMILESCOC(=O)N=P(NC(C)C)(c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O3P2/c1-23(2)30-36(31-29(32)34-3,26-19-11-6-12-20-26)28-22-14-13-21-27(28)35(33,24-15-7-4-8-16-24)25-17-9-5-10-18-25/h4-23,30H,1-3H3
InChIKeySQBIHBFQMWEMFR-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.16
Rot. Bonds7

About methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate

methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate (PubChem CID 135064621) has the molecular formula C29H30N2O3P2 and a molecular weight of 516.52 g/mol. Its IUPAC name is methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate
PubChem CID135064621
Molecular FormulaC29H30N2O3P2
Molecular Weight516.52 g/mol
Exact Mass516.17
IUPAC Namemethyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate
SMILESCOC(=O)N=P(NC(C)C)(c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O3P2/c1-23(2)30-36(31-29(32)34-3,26-19-11-6-12-20-26)28-22-14-13-21-27(28)35(33,24-15-7-4-8-16-24)25-17-9-5-10-18-25/h4-23,30H,1-3H3
InChIKeySQBIHBFQMWEMFR-UHFFFAOYSA-N
XLogP5.16
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate?
The IUPAC name of methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate (CID 135064621) is methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate.
What is the SMILES notation for methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate?
The canonical SMILES for methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate is COC(=O)N=P(NC(C)C)(c1ccccc1)c1ccccc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate?
The InChIKey is SQBIHBFQMWEMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3P2/c1-23(2)30-36(31-29(32)34-3,26-19-11-6-12-20-26)28-22-14-13-21-27(28)35(33,24-15-7-4-8-16-24)25-17-9-5-10-18-25/h4-23,30H,1-3H3.
What are the key properties of methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate?
methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate has a molecular weight of 516.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-diphenylphosphorylphenyl)-phenyl-(propan-2-ylamino)-λ5-phosphanylidene]carbamate is sourced from PubChem (CID 135064621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).