chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane

C33H60ClP — CID 139768687

IUPACchloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane
SMILESC=CC(c1ccccc1)P(Cl)(CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H60ClP/c1-5-9-12-15-18-24-29-35(34,30-25-19-16-13-10-6-2,31-26-20-17-14-11-7-3)33(8-4)32-27-22-21-23-28-32/h8,21-23,27-28,33H,4-7,9-20,24-26,29-31H2,1-3H3
InChIKeyDVEWJRYXXQAUBI-UHFFFAOYSA-N
MW523.27 g/mol
LogP12.70
Rot. Bonds24

About chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane

chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane (PubChem CID 139768687) has the molecular formula C33H60ClP and a molecular weight of 523.27 g/mol. Its IUPAC name is chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane.

Molecular Properties

Compound Namechloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane
PubChem CID139768687
Molecular FormulaC33H60ClP
Molecular Weight523.27 g/mol
Exact Mass522.41
IUPAC Namechloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane
SMILESC=CC(c1ccccc1)P(Cl)(CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H60ClP/c1-5-9-12-15-18-24-29-35(34,30-25-19-16-13-10-6-2,31-26-20-17-14-11-7-3)33(8-4)32-27-22-21-23-28-32/h8,21-23,27-28,33H,4-7,9-20,24-26,29-31H2,1-3H3
InChIKeyDVEWJRYXXQAUBI-UHFFFAOYSA-N
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.27
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ruthenium;trichloro-hexyl-[phenyl-[trichloro(hexyl)-λ5-phosphanyl]methyl]-λ5-phosphane;dihydrochloride
CID 173147619
chloro-dioctadecyl-diphenyl-λ5-phosphane
CID 140527769
chloro-didodecyl-diphenyl-λ5-phosphane
CID 140527781
N-[(1S)-1-phenylprop-2-enyl]hexan-1-amine
CID 11830897
1-nonadecoxyprop-2-enylbenzene
CID 139672742
1-tridecoxyprop-2-enylbenzene
CID 139672746
tridodecyl(1-phenylprop-2-enyl)azanium
CID 87960565
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
dibenzyl-chloro-diheptyl-λ5-phosphane
CID 140527552
(2-dodec-1-en-3-yloxy-1-phenylethyl)benzene
CID 172735190
benzyl-ethenyl-trioctyl-λ5-phosphane;hydrochloride
CID 173028038

Frequently Asked Questions

What is the IUPAC name of chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane?
The IUPAC name of chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane (CID 139768687) is chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane.
What is the SMILES notation for chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane?
The canonical SMILES for chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane is C=CC(c1ccccc1)P(Cl)(CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane?
The InChIKey is DVEWJRYXXQAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60ClP/c1-5-9-12-15-18-24-29-35(34,30-25-19-16-13-10-6-2,31-26-20-17-14-11-7-3)33(8-4)32-27-22-21-23-28-32/h8,21-23,27-28,33H,4-7,9-20,24-26,29-31H2,1-3H3.
What are the key properties of chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane?
chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane has a molecular weight of 523.27 g/mol, XLogP of 12.70, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-trioctyl-(1-phenylprop-2-enyl)-λ5-phosphane is sourced from PubChem (CID 139768687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).