13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane

C31H39BrClP — CID 171472228

IUPAC13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane
SMILESClP(CC=CCCCCCCCCCCBr)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39BrClP/c32-27-19-8-6-4-2-1-3-5-7-9-20-28-34(33,29-21-13-10-14-22-29,30-23-15-11-16-24-30)31-25-17-12-18-26-31/h9-18,20-26H,1-8,19,27-28H2
InChIKeyWTLUFNALTWPQNY-UHFFFAOYSA-N
MW557.98 g/mol
LogP9.13
Rot. Bonds15

About 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane

13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane (PubChem CID 171472228) has the molecular formula C31H39BrClP and a molecular weight of 557.98 g/mol. Its IUPAC name is 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane
PubChem CID171472228
Molecular FormulaC31H39BrClP
Molecular Weight557.98 g/mol
Exact Mass556.17
IUPAC Name13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane
SMILESClP(CC=CCCCCCCCCCCBr)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H39BrClP/c32-27-19-8-6-4-2-1-3-5-7-9-20-28-34(33,29-21-13-10-14-22-29,30-23-15-11-16-24-30)31-25-17-12-18-26-31/h9-18,20-26H,1-8,19,27-28H2
InChIKeyWTLUFNALTWPQNY-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.98
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

chloro-(11-chloroundec-2-enyl)-triphenyl-λ5-phosphane
CID 171472179
chloro-(12-chlorododec-2-enyl)-triphenyl-λ5-phosphane
CID 171472172
bromo-(9-bromonon-2-enyl)-triphenyl-λ5-phosphane
CID 171472149
chloro-(6-iodohex-2-enyl)-triphenyl-λ5-phosphane
CID 171472311
bromo-(7-chlorohept-2-enyl)-triphenyl-λ5-phosphane
CID 171472329
bromo-(11-iodoundec-2-enyl)-triphenyl-λ5-phosphane
CID 171472229
11-chloroundec-2-enyl-iodo-triphenyl-λ5-phosphane
CID 171472226
1,25-dibromopentacos-12-ene
CID 168864699
10-bromodec-2-enyl(triphenyl)phosphanium
CID 174231321
[(E)-6-bromohex-1-enyl]benzene
CID 11172477
10-bromodec-2-enyl(triphenyl)phosphanium bromide
CID 174231358
12-bromododec-2-enyl(triphenyl)phosphanium chloride
CID 174231391

Frequently Asked Questions

What is the IUPAC name of 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane?
The IUPAC name of 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane (CID 171472228) is 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane.
What is the SMILES notation for 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane?
The canonical SMILES for 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane is ClP(CC=CCCCCCCCCCCBr)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane?
The InChIKey is WTLUFNALTWPQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrClP/c32-27-19-8-6-4-2-1-3-5-7-9-20-28-34(33,29-21-13-10-14-22-29,30-23-15-11-16-24-30)31-25-17-12-18-26-31/h9-18,20-26H,1-8,19,27-28H2.
What are the key properties of 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane?
13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane has a molecular weight of 557.98 g/mol, XLogP of 9.13, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromotridec-2-enyl-chloro-triphenyl-λ5-phosphane is sourced from PubChem (CID 171472228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).