6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid

C25H29BrNO2P — CID 142458598

IUPAC6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29BrNO2P/c26-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23,24-18-10-5-11-19-24)21-13-2-1-12-20-27-25(28)29/h3-11,14-19,27H,1-2,12-13,20-21H2,(H,28,29)
InChIKeyKEEMZGFUJVETKV-UHFFFAOYSA-N
MW486.39 g/mol
LogP5.65
Rot. Bonds10

About 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid

6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid (PubChem CID 142458598) has the molecular formula C25H29BrNO2P and a molecular weight of 486.39 g/mol. Its IUPAC name is 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid
PubChem CID142458598
Molecular FormulaC25H29BrNO2P
Molecular Weight486.39 g/mol
Exact Mass485.11
IUPAC Name6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29BrNO2P/c26-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23,24-18-10-5-11-19-24)21-13-2-1-12-20-27-25(28)29/h3-11,14-19,27H,1-2,12-13,20-21H2,(H,28,29)
InChIKeyKEEMZGFUJVETKV-UHFFFAOYSA-N
XLogP5.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.39
LogP ≤ 55.65
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
Triphenylantimony bis(butylcarbamate)
CID 16686392
N-cyclohexyl-1-diphenylphosphanylformamide
CID 139171272
2-Triphenylsilylethylcarbamic acid
CID 53979833
6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
CID 71602227
(3-((Tert-butoxycarbonyl)amino)propyl)triphenylphosphonium bromide
CID 86685025
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl-triphenylphosphanium
CID 86685026
(6-((Tert-butoxycarbonyl)amino)hexyl)triphenylphosphonium bromide
CID 86685029
2-(Carboxyamino)propan-2-yl-triphenylphosphanium
CID 87278545
N-(1-triphenylphosphaniumylethyl)carbamate
CID 87554013

Frequently Asked Questions

What is the IUPAC name of 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid?
The IUPAC name of 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid (CID 142458598) is 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid.
What is the SMILES notation for 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid?
The canonical SMILES for 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid is O=C(O)NCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid?
The InChIKey is KEEMZGFUJVETKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrNO2P/c26-30(22-14-6-3-7-15-22,23-16-8-4-9-17-23,24-18-10-5-11-19-24)21-13-2-1-12-20-27-25(28)29/h3-11,14-19,27H,1-2,12-13,20-21H2,(H,28,29).
What are the key properties of 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid?
6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid has a molecular weight of 486.39 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(triphenyl)-λ5-phosphanyl]hexylcarbamic acid is sourced from PubChem (CID 142458598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).