2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide

C32H32BrN3O — CID 44522018

IUPAC2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H31N3O.BrH/c1-32(2,3)27-19-13-23(14-20-27)21-34-28-11-7-8-12-29(28)35(31(34)33)22-30(36)26-17-15-25(16-18-26)24-9-5-4-6-10-24;/h4-20,33H,21-22H2,1-3H3;1H/b33-31-;
InChIKeyALCWPMOAVPJIEW-HDAORCIOSA-N
MW554.53 g/mol
LogP7.40
Rot. Bonds6

About 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide

2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide (PubChem CID 44522018) has the molecular formula C32H32BrN3O and a molecular weight of 554.53 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
PubChem CID44522018
Molecular FormulaC32H32BrN3O
Molecular Weight554.53 g/mol
Exact Mass553.17
IUPAC Name2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H31N3O.BrH/c1-32(2,3)27-19-13-23(14-20-27)21-34-28-11-7-8-12-29(28)35(31(34)33)22-30(36)26-17-15-25(16-18-26)24-9-5-4-6-10-24;/h4-20,33H,21-22H2,1-3H3;1H/b33-31-;
InChIKeyALCWPMOAVPJIEW-HDAORCIOSA-N
XLogP7.40
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethanone hydrobromide
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2-(2-imino-3-(4-methylbenzyl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-1-(4-nitrophenyl)ethanone hydrobromide
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2-(3-Amino-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
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2-(1,2-Dihydroimidazo[1,2-a]benzimidazol-4-yl)-1-(4-phenylphenyl)ethanone
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1-(4-Ethylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
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US11479560, Title ww5-43
CID 139536046

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide (CID 44522018) is 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
The InChIKey is ALCWPMOAVPJIEW-HDAORCIOSA-N. The full InChI is InChI=1S/C32H31N3O.BrH/c1-32(2,3)27-19-13-23(14-20-27)21-34-28-11-7-8-12-29(28)35(31(34)33)22-30(36)26-17-15-25(16-18-26)24-9-5-4-6-10-24;/h4-20,33H,21-22H2,1-3H3;1H/b33-31-;.
What are the key properties of 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide?
2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide has a molecular weight of 554.53 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 44522018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).