9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid

C28H35BrNO2P — CID 142458601

IUPAC9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid
SMILESO=C(O)NCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35BrNO2P/c29-33(25-17-9-6-10-18-25,26-19-11-7-12-20-26,27-21-13-8-14-22-27)24-16-5-3-1-2-4-15-23-30-28(31)32/h6-14,17-22,30H,1-5,15-16,23-24H2,(H,31,32)
InChIKeyJYDICRMETHBORN-UHFFFAOYSA-N
MW528.47 g/mol
LogP6.82
Rot. Bonds13

About 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid

9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid (PubChem CID 142458601) has the molecular formula C28H35BrNO2P and a molecular weight of 528.47 g/mol. Its IUPAC name is 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid.

Molecular Properties

Compound Name9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid
PubChem CID142458601
Molecular FormulaC28H35BrNO2P
Molecular Weight528.47 g/mol
Exact Mass527.16
IUPAC Name9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid
SMILESO=C(O)NCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35BrNO2P/c29-33(25-17-9-6-10-18-25,26-19-11-7-12-20-26,27-21-13-8-14-22-27)24-16-5-3-1-2-4-15-23-30-28(31)32/h6-14,17-22,30H,1-5,15-16,23-24H2,(H,31,32)
InChIKeyJYDICRMETHBORN-UHFFFAOYSA-N
XLogP6.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid 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

6-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]hexylcarbamic acid
CID 142458590
10-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]decylcarbamic acid
CID 142458592
8-[Triphenyl-(2,2,2-trifluoroacetyl)oxy-lambda5-phosphanyl]octylcarbamic acid
CID 142458606
6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
CID 71602227
(3-((Tert-butoxycarbonyl)amino)propyl)triphenylphosphonium bromide
CID 86685025
(6-((Tert-butoxycarbonyl)amino)hexyl)triphenylphosphonium bromide
CID 86685029
N-(1-triphenylphosphaniumylethyl)carbamate
CID 87554013
N-(2-triphenylphosphaniumylethyl)carbamate
CID 87554015
7-(Carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
1-(Carboxyamino)heptyl-triphenylphosphanium;hydrobromide
CID 135362751
tert-butyl N-[3-[bromo(triphenyl)-lambda5-phosphanyl]propyl]carbamate
CID 140608051
tert-butyl N-[6-[bromo(triphenyl)-lambda5-phosphanyl]hexyl]carbamate
CID 140608055

Frequently Asked Questions

What is the IUPAC name of 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid?
The IUPAC name of 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid (CID 142458601) is 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid.
What is the SMILES notation for 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid?
The canonical SMILES for 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid is O=C(O)NCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid?
The InChIKey is JYDICRMETHBORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrNO2P/c29-33(25-17-9-6-10-18-25,26-19-11-7-12-20-26,27-21-13-8-14-22-27)24-16-5-3-1-2-4-15-23-30-28(31)32/h6-14,17-22,30H,1-5,15-16,23-24H2,(H,31,32).
What are the key properties of 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid?
9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid has a molecular weight of 528.47 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[bromo(triphenyl)-λ5-phosphanyl]nonylcarbamic acid is sourced from PubChem (CID 142458601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).