10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid

C29H37BrNO2P — CID 142458604

IUPAC10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid
SMILESO=C(O)NCCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37BrNO2P/c30-34(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-31-29(32)33/h7-15,18-23,31H,1-6,16-17,24-25H2,(H,32,33)
InChIKeyIBZKUPBLWRWECG-UHFFFAOYSA-N
MW542.50 g/mol
LogP7.21
Rot. Bonds14

About 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid

10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid (PubChem CID 142458604) has the molecular formula C29H37BrNO2P and a molecular weight of 542.50 g/mol. Its IUPAC name is 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid.

Molecular Properties

Compound Name10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid
PubChem CID142458604
Molecular FormulaC29H37BrNO2P
Molecular Weight542.50 g/mol
Exact Mass541.17
IUPAC Name10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid
SMILESO=C(O)NCCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37BrNO2P/c30-34(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-31-29(32)33/h7-15,18-23,31H,1-6,16-17,24-25H2,(H,32,33)
InChIKeyIBZKUPBLWRWECG-UHFFFAOYSA-N
XLogP7.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 57.21
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'}

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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 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid?
The IUPAC name of 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid (CID 142458604) is 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid.
What is the SMILES notation for 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid?
The canonical SMILES for 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid is O=C(O)NCCCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid?
The InChIKey is IBZKUPBLWRWECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrNO2P/c30-34(26-18-10-7-11-19-26,27-20-12-8-13-21-27,28-22-14-9-15-23-28)25-17-6-4-2-1-3-5-16-24-31-29(32)33/h7-15,18-23,31H,1-6,16-17,24-25H2,(H,32,33).
What are the key properties of 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid?
10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid has a molecular weight of 542.50 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[bromo(triphenyl)-λ5-phosphanyl]decylcarbamic acid is sourced from PubChem (CID 142458604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).