[3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate

C42H39NO2P2 — CID 177467649

IUPAC[3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(P(c2ccccc2)c2ccccc2)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H39NO2P2/c1-3-4-31-43-42(44)45-37-28-18-30-39(47(35-24-13-7-14-25-35)36-26-15-8-16-27-36)41(37)40-32(2)19-17-29-38(40)46(33-20-9-5-10-21-33)34-22-11-6-12-23-34/h5-30H,3-4,31H2,1-2H3,(H,43,44)
InChIKeySYNPIRMCQSKVIQ-UHFFFAOYSA-N
MW651.73 g/mol
LogP8.07
Rot. Bonds11

About [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate

[3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate (PubChem CID 177467649) has the molecular formula C42H39NO2P2 and a molecular weight of 651.73 g/mol. Its IUPAC name is [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate
PubChem CID177467649
Molecular FormulaC42H39NO2P2
Molecular Weight651.73 g/mol
Exact Mass651.25
IUPAC Name[3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cccc(P(c2ccccc2)c2ccccc2)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H39NO2P2/c1-3-4-31-43-42(44)45-37-28-18-30-39(47(35-24-13-7-14-25-35)36-26-15-8-16-27-36)41(37)40-32(2)19-17-29-38(40)46(33-20-9-5-10-21-33)34-22-11-6-12-23-34/h5-30H,3-4,31H2,1-2H3,(H,43,44)
InChIKeySYNPIRMCQSKVIQ-UHFFFAOYSA-N
XLogP8.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
CID 4683579
(2-diphenylphosphanylphenyl) pentanoate
CID 71406690
(2-amino-6-methylphenyl) N-butylcarbamate
CID 91044635
[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]-diphenylphosphane;ruthenium(2+);dibenzoate
CID 21296878
[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;sulfane
CID 134828499
butyl 2-diphenylphosphanylbenzoate
CID 87329990
2-(2-amino-3-methylphenoxy)-N-butylacetamide
CID 54956172
(2-ethylphenyl) N-propylcarbamate
CID 127559161
(2S)-N-butyl-2-(2-methylphenoxy)butanamide
CID 30398295
[4-(butylcarbamoyloxy)-3-phenoxynaphthalen-1-yl] N-butylcarbamate
CID 19886794
ethanol;ethyl acetate;triphenylphosphane
CID 87079685
(4-aminophenyl) N-butylcarbamate
CID 126552960

Frequently Asked Questions

What is the IUPAC name of [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate?
The IUPAC name of [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate (CID 177467649) is [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate.
What is the SMILES notation for [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate?
The canonical SMILES for [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate is CCCCNC(=O)Oc1cccc(P(c2ccccc2)c2ccccc2)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate?
The InChIKey is SYNPIRMCQSKVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO2P2/c1-3-4-31-43-42(44)45-37-28-18-30-39(47(35-24-13-7-14-25-35)36-26-15-8-16-27-36)41(37)40-32(2)19-17-29-38(40)46(33-20-9-5-10-21-33)34-22-11-6-12-23-34/h5-30H,3-4,31H2,1-2H3,(H,43,44).
What are the key properties of [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate?
[3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate has a molecular weight of 651.73 g/mol, XLogP of 8.07, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-diphenylphosphanyl-2-(2-diphenylphosphanyl-6-methylphenyl)phenyl] N-butylcarbamate is sourced from PubChem (CID 177467649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).