tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate

C29H37BrNO2P — CID 140608055

IUPACtert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37BrNO2P/c1-29(2,3)33-28(32)31-23-15-4-5-16-24-34(30,25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27/h6-14,17-22H,4-5,15-16,23-24H2,1-3H3,(H,31,32)
InChIKeyZIMBFMXCXZRGEB-UHFFFAOYSA-N
MW542.50 g/mol
LogP6.91
Rot. Bonds10

About tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate

tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate (PubChem CID 140608055) has the molecular formula C29H37BrNO2P and a molecular weight of 542.50 g/mol. Its IUPAC name is tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate
PubChem CID140608055
Molecular FormulaC29H37BrNO2P
Molecular Weight542.50 g/mol
Exact Mass541.17
IUPAC Nametert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37BrNO2P/c1-29(2,3)33-28(32)31-23-15-4-5-16-24-34(30,25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27/h6-14,17-22H,4-5,15-16,23-24H2,1-3H3,(H,31,32)
InChIKeyZIMBFMXCXZRGEB-UHFFFAOYSA-N
XLogP6.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 56.91
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'}

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Related Compounds

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tert-butyl N-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]carbamate
CID 15145877
tert-butyl N-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]carbamate
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tert-butyl N-(1-triphenylsilylbut-3-enyl)carbamate
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(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate
CID 139092992
tert-butyl N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]carbamate
CID 155936049
Tert-butyl 2-(2-(bromotriphenyl-l5-phosphaneyl)ethyl)pyrrolidine-1-carboxylate
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tert-butyl N-[(2S)-1-diphenylphosphanyl-3-methylpentan-2-yl]carbamate
CID 164679045
t-Butyl {3-[(triphenylphosphoranylidene)amino]-propyl}carbamate
CID 169502567
[3-Fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]-triphenylphosphanium
CID 175001461
Tert-butyl piperidine-1-carboxylate;methyl(triphenyl)phosphanium;iodide
CID 19380951

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate (CID 140608055) is tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate?
The InChIKey is ZIMBFMXCXZRGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrNO2P/c1-29(2,3)33-28(32)31-23-15-4-5-16-24-34(30,25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27/h6-14,17-22H,4-5,15-16,23-24H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate?
tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate has a molecular weight of 542.50 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[bromo(triphenyl)-λ5-phosphanyl]hexyl]carbamate is sourced from PubChem (CID 140608055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).