1-bromo-2-prop-2-enylbenzene;triphenylphosphane

C27H24BrP — CID 88699732

IUPAC1-bromo-2-prop-2-enylbenzene;triphenylphosphane
SMILESC=CCc1ccccc1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C9H9Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-5-8-6-3-4-7-9(8)10/h1-15H;2-4,6-7H,1,5H2
InChIKeyLYKCHJNCHBYQON-UHFFFAOYSA-N
MW459.37 g/mol
LogP6.62
Rot. Bonds5

About 1-bromo-2-prop-2-enylbenzene;triphenylphosphane

1-bromo-2-prop-2-enylbenzene;triphenylphosphane (PubChem CID 88699732) has the molecular formula C27H24BrP and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-bromo-2-prop-2-enylbenzene;triphenylphosphane.

Molecular Properties

Compound Name1-bromo-2-prop-2-enylbenzene;triphenylphosphane
PubChem CID88699732
Molecular FormulaC27H24BrP
Molecular Weight459.37 g/mol
Exact Mass458.08
IUPAC Name1-bromo-2-prop-2-enylbenzene;triphenylphosphane
SMILESC=CCc1ccccc1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C9H9Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-5-8-6-3-4-7-9(8)10/h1-15H;2-4,6-7H,1,5H2
InChIKeyLYKCHJNCHBYQON-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 56.62
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'}

Analyze 1-bromo-2-prop-2-enylbenzene;triphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-prop-2-enylbenzene;triphenylphosphane?
The IUPAC name of 1-bromo-2-prop-2-enylbenzene;triphenylphosphane (CID 88699732) is 1-bromo-2-prop-2-enylbenzene;triphenylphosphane.
What is the SMILES notation for 1-bromo-2-prop-2-enylbenzene;triphenylphosphane?
The canonical SMILES for 1-bromo-2-prop-2-enylbenzene;triphenylphosphane is C=CCc1ccccc1Br.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-bromo-2-prop-2-enylbenzene;triphenylphosphane?
The InChIKey is LYKCHJNCHBYQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C9H9Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-5-8-6-3-4-7-9(8)10/h1-15H;2-4,6-7H,1,5H2.
What are the key properties of 1-bromo-2-prop-2-enylbenzene;triphenylphosphane?
1-bromo-2-prop-2-enylbenzene;triphenylphosphane has a molecular weight of 459.37 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-prop-2-enylbenzene;triphenylphosphane is sourced from PubChem (CID 88699732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).