2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane

C24H26BrP — CID 171573952

IUPAC2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane
SMILESCc1ccc(P2(c3ccccc3)(c3ccccc3)CCCCC2Br)cc1
InChIInChI=1S/C24H26BrP/c1-20-15-17-23(18-16-20)26(19-9-8-14-24(26)25,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,15-18,24H,8-9,14,19H2,1H3
InChIKeyOKORBLOUIMRURA-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.73
Rot. Bonds3

About 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane

2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane (PubChem CID 171573952) has the molecular formula C24H26BrP and a molecular weight of 425.35 g/mol. Its IUPAC name is 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane.

Molecular Properties

Compound Name2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane
PubChem CID171573952
Molecular FormulaC24H26BrP
Molecular Weight425.35 g/mol
Exact Mass424.10
IUPAC Name2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane
SMILESCc1ccc(P2(c3ccccc3)(c3ccccc3)CCCCC2Br)cc1
InChIInChI=1S/C24H26BrP/c1-20-15-17-23(18-16-20)26(19-9-8-14-24(26)25,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,15-18,24H,8-9,14,19H2,1H3
InChIKeyOKORBLOUIMRURA-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Benzyltriphenylphosphonium chloride
CID 70671
Phosphine, tris(4-methylphenyl)-
CID 13956
(2-Methylbenzyl)triphenylphosphonium bromide
CID 197738
Phosphonium, ((4-methylphenyl)methyl)triphenyl-, bromide (1:1)
CID 11797662
2-(Bromomethyl)benzyltriphenylphosphonium bromide
CID 198507
Phosphine, tris(phenylmethyl)-
CID 82101
Diphenyl(phenylmethyl)phosphine oxide
CID 76293
Phosphonium, ((4-methylphenyl)methyl)triphenyl-, chloride (1:1)
CID 150925
Benzyltriphenylphosphonium bromide
CID 2734970
Tri-o-tolylphosphine
CID 80271
Tri-m-tolylphosphine
CID 80362
Diphenyl-o-tolylphosphine
CID 80040

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane?
The IUPAC name of 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane (CID 171573952) is 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane.
What is the SMILES notation for 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane?
The canonical SMILES for 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane is Cc1ccc(P2(c3ccccc3)(c3ccccc3)CCCCC2Br)cc1.
What is the InChIKey of 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane?
The InChIKey is OKORBLOUIMRURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrP/c1-20-15-17-23(18-16-20)26(19-9-8-14-24(26)25,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,15-18,24H,8-9,14,19H2,1H3.
What are the key properties of 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane?
2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane has a molecular weight of 425.35 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylphenyl)-1,1-diphenyl-1λ5-phosphinane is sourced from PubChem (CID 171573952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).