[2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide

C25H21Br2P — CID 172741829

IUPAC[2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide
SMILESBr.Brc1cccc(Cc2ccccc2P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H20BrP.BrH/c26-22-12-9-10-20(19-22)18-21-11-7-8-17-25(21)27(23-13-3-1-4-14-23)24-15-5-2-6-16-24;/h1-17,19H,18H2;1H
InChIKeyJEVPWJUSOILWGJ-UHFFFAOYSA-N
MW512.23 g/mol
LogP6.38
Rot. Bonds5

About [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide

[2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide (PubChem CID 172741829) has the molecular formula C25H21Br2P and a molecular weight of 512.23 g/mol. Its IUPAC name is [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide.

Molecular Properties

Compound Name[2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide
PubChem CID172741829
Molecular FormulaC25H21Br2P
Molecular Weight512.23 g/mol
Exact Mass509.97
IUPAC Name[2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide
SMILESBr.Brc1cccc(Cc2ccccc2P(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H20BrP.BrH/c26-22-12-9-10-20(19-22)18-21-11-7-8-17-25(21)27(23-13-3-1-4-14-23)24-15-5-2-6-16-24;/h1-17,19H,18H2;1H
InChIKeyJEVPWJUSOILWGJ-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.23
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide?
The IUPAC name of [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide (CID 172741829) is [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide.
What is the SMILES notation for [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide?
The canonical SMILES for [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide is Br.Brc1cccc(Cc2ccccc2P(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide?
The InChIKey is JEVPWJUSOILWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrP.BrH/c26-22-12-9-10-20(19-22)18-21-11-7-8-17-25(21)27(23-13-3-1-4-14-23)24-15-5-2-6-16-24;/h1-17,19H,18H2;1H.
What are the key properties of [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide?
[2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide has a molecular weight of 512.23 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromophenyl)methyl]phenyl]-diphenylphosphane;hydrobromide is sourced from PubChem (CID 172741829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).