(3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane

C29H28ClP — CID 140777358

IUPAC(3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane
SMILESC=CCCc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28ClP/c1-2-3-14-25-15-13-16-26(23-25)24-31(30,27-17-7-4-8-18-27,28-19-9-5-10-20-28)29-21-11-6-12-22-29/h2,4-13,15-23H,1,3,14,24H2
InChIKeyOCUWDSKKRJDLDO-UHFFFAOYSA-N
MW442.97 g/mol
LogP6.99
Rot. Bonds8

About (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane

(3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane (PubChem CID 140777358) has the molecular formula C29H28ClP and a molecular weight of 442.97 g/mol. Its IUPAC name is (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name(3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane
PubChem CID140777358
Molecular FormulaC29H28ClP
Molecular Weight442.97 g/mol
Exact Mass442.16
IUPAC Name(3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane
SMILESC=CCCc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H28ClP/c1-2-3-14-25-15-13-16-26(23-25)24-31(30,27-17-7-4-8-18-27,28-19-9-5-10-20-28)29-21-11-6-12-22-29/h2,4-13,15-23H,1,3,14,24H2
InChIKeyOCUWDSKKRJDLDO-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzyl-chloro-triphenyl-lambda5-phosphane
CID 631738
4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
CID 14995198
but-3-enylbenzene;silver
CID 174999453
chloro-pent-4-enyl-triphenyl-λ5-phosphane
CID 156636022
but-3-enylbenzene;penta-1,4-diene;1,4-xylene
CID 145097362
chloro-triphenyl-(pyridin-4-ylmethyl)-λ5-phosphane
CID 12582536
1-but-3-enyl-3-ethylsulfonylbenzene
CID 83926604
chloro-[(6-methoxynaphthalen-2-yl)methyl]-triphenyl-λ5-phosphane
CID 139877593
but-1-enylbenzene;but-3-enylbenzene
CID 161099431
but-3-enylbenzene;3-chlorocyclohexene
CID 144775222
1-but-3-enyl-3-(cyclobuten-1-yl)benzene
CID 57160596
4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]benzonitrile
CID 13447714

Frequently Asked Questions

What is the IUPAC name of (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane?
The IUPAC name of (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane (CID 140777358) is (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane.
What is the SMILES notation for (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane?
The canonical SMILES for (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane is C=CCCc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane?
The InChIKey is OCUWDSKKRJDLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClP/c1-2-3-14-25-15-13-16-26(23-25)24-31(30,27-17-7-4-8-18-27,28-19-9-5-10-20-28)29-21-11-6-12-22-29/h2,4-13,15-23H,1,3,14,24H2.
What are the key properties of (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane?
(3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane has a molecular weight of 442.97 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-but-3-enylphenyl)methyl-chloro-triphenyl-λ5-phosphane is sourced from PubChem (CID 140777358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).