8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid

C27H33BrNO2P — CID 142458597

IUPAC8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid
SMILESO=C(O)NCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33BrNO2P/c28-32(24-16-8-5-9-17-24,25-18-10-6-11-19-25,26-20-12-7-13-21-26)23-15-4-2-1-3-14-22-29-27(30)31/h5-13,16-21,29H,1-4,14-15,22-23H2,(H,30,31)
InChIKeyVWTPKZGNXOKWNW-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.43
Rot. Bonds12

About 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid

8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid (PubChem CID 142458597) has the molecular formula C27H33BrNO2P and a molecular weight of 514.44 g/mol. Its IUPAC name is 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid.

Molecular Properties

Compound Name8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid
PubChem CID142458597
Molecular FormulaC27H33BrNO2P
Molecular Weight514.44 g/mol
Exact Mass513.14
IUPAC Name8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid
SMILESO=C(O)NCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33BrNO2P/c28-32(24-16-8-5-9-17-24,25-18-10-6-11-19-25,26-20-12-7-13-21-26)23-15-4-2-1-3-14-22-29-27(30)31/h5-13,16-21,29H,1-4,14-15,22-23H2,(H,30,31)
InChIKeyVWTPKZGNXOKWNW-UHFFFAOYSA-N
XLogP6.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.43
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 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid?
The IUPAC name of 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid (CID 142458597) is 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid.
What is the SMILES notation for 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid?
The canonical SMILES for 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid is O=C(O)NCCCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid?
The InChIKey is VWTPKZGNXOKWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrNO2P/c28-32(24-16-8-5-9-17-24,25-18-10-6-11-19-25,26-20-12-7-13-21-26)23-15-4-2-1-3-14-22-29-27(30)31/h5-13,16-21,29H,1-4,14-15,22-23H2,(H,30,31).
What are the key properties of 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid?
8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid has a molecular weight of 514.44 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bromo(triphenyl)-λ5-phosphanyl]octylcarbamic acid is sourced from PubChem (CID 142458597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).