(2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide

C54H50BrF3N4P2+2 — CID 88771386

IUPAC(2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide
SMILESBr.Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2nc(C(F)(F)F)[nH]c2C)cc1.Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2nc(Cc3ccccc3)[nH]c2C)cc1
InChIInChI=1S/C30H28N2P.C24H21F3N2P.BrH/c1-23-18-20-28(21-19-23)33(26-14-8-4-9-15-26,27-16-10-5-11-17-27)30-24(2)31-29(32-30)22-25-12-6-3-7-13-25;1-17-13-15-21(16-14-17)30(19-9-5-3-6-10-19,20-11-7-4-8-12-20)22-18(2)28-23(29-22)24(25,26)27;/h3-21H,22H2,1-2H3,(H,31,32);3-16H,1-2H3,(H,28,29);1H/q2*+1;
InChIKeyATPAOWYRRVVTTI-UHFFFAOYSA-N
MW953.87 g/mol
LogP10.48
Rot. Bonds10

About (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide

(2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide (PubChem CID 88771386) has the molecular formula C54H50BrF3N4P2+2 and a molecular weight of 953.87 g/mol. Its IUPAC name is (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide.

Molecular Properties

Compound Name(2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide
PubChem CID88771386
Molecular FormulaC54H50BrF3N4P2+2
Molecular Weight953.87 g/mol
Exact Mass952.26
IUPAC Name(2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide
SMILESBr.Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2nc(C(F)(F)F)[nH]c2C)cc1.Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2nc(Cc3ccccc3)[nH]c2C)cc1
InChIInChI=1S/C30H28N2P.C24H21F3N2P.BrH/c1-23-18-20-28(21-19-23)33(26-14-8-4-9-15-26,27-16-10-5-11-17-27)30-24(2)31-29(32-30)22-25-12-6-3-7-13-25;1-17-13-15-21(16-14-17)30(19-9-5-3-6-10-19,20-11-7-4-8-12-20)22-18(2)28-23(29-22)24(25,26)27;/h3-21H,22H2,1-2H3,(H,31,32);3-16H,1-2H3,(H,28,29);1H/q2*+1;
InChIKeyATPAOWYRRVVTTI-UHFFFAOYSA-N
XLogP10.48
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.87
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide?
The IUPAC name of (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide (CID 88771386) is (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide.
What is the SMILES notation for (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide?
The canonical SMILES for (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide is Br.Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2nc(C(F)(F)F)[nH]c2C)cc1.Cc1ccc([P+](c2ccccc2)(c2ccccc2)c2nc(Cc3ccccc3)[nH]c2C)cc1.
What is the InChIKey of (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide?
The InChIKey is ATPAOWYRRVVTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2P.C24H21F3N2P.BrH/c1-23-18-20-28(21-19-23)33(26-14-8-4-9-15-26,27-16-10-5-11-17-27)30-24(2)31-29(32-30)22-25-12-6-3-7-13-25;1-17-13-15-21(16-14-17)30(19-9-5-3-6-10-19,20-11-7-4-8-12-20)22-18(2)28-23(29-22)24(25,26)27;/h3-21H,22H2,1-2H3,(H,31,32);3-16H,1-2H3,(H,28,29);1H/q2*+1;.
What are the key properties of (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide?
(2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide has a molecular weight of 953.87 g/mol, XLogP of 10.48, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-5-methyl-1H-imidazol-4-yl)-(4-methylphenyl)-diphenylphosphanium;(4-methylphenyl)-[5-methyl-2-(trifluoromethyl)-1H-imidazol-4-yl]-diphenylphosphanium;hydrobromide is sourced from PubChem (CID 88771386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).