bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))

C28H18Cu2N4O4 — CID 139080177

IUPACbis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))
SMILESO=C([O-])c1cccc(-c2nc3ccccc3[nH]2)c1.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)c1.[Cu+].[Cu+]
InChIInChI=1S/2C14H10N2O2.2Cu/c2*17-14(18)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;;/h2*1-8H,(H,15,16)(H,17,18);;/q;;2*+1/p-2
InChIKeyQDUSHFDKMDXUMT-UHFFFAOYSA-L
MW601.57 g/mol
LogP3.18
Rot. Bonds4

About bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))

bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+)) (PubChem CID 139080177) has the molecular formula C28H18Cu2N4O4 and a molecular weight of 601.57 g/mol. Its IUPAC name is bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+)).

Molecular Properties

Compound Namebis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))
PubChem CID139080177
Molecular FormulaC28H18Cu2N4O4
Molecular Weight601.57 g/mol
Exact Mass599.99
IUPAC Namebis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))
SMILESO=C([O-])c1cccc(-c2nc3ccccc3[nH]2)c1.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)c1.[Cu+].[Cu+]
InChIInChI=1S/2C14H10N2O2.2Cu/c2*17-14(18)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;;/h2*1-8H,(H,15,16)(H,17,18);;/q;;2*+1/p-2
InChIKeyQDUSHFDKMDXUMT-UHFFFAOYSA-L
XLogP3.18
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-1,3-benzodiazol-2-yl)benzoic acid
CID 318130
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
CID 135406049
3-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956464
5-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzene-1,3-dicarboxylic acid
CID 15956465
Methyl 4-(1H-benzo[d]imidazol-2-yl)benzoate
CID 2328806
5-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 5769138
trans-4-[5-(4-Fluoro-phenyl)-1H-benzoimidazol-2-yl]-spiro[cyclohexane-1,1''-isobenzofuran]-3''-one
CID 9979057
methyl 9-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395485
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
2-[2-[4-[[4-[6-(carboxymethyl)-1H-benzimidazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetic acid
CID 135341091

Frequently Asked Questions

What is the IUPAC name of bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))?
The IUPAC name of bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+)) (CID 139080177) is bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+)).
What is the SMILES notation for bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))?
The canonical SMILES for bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+)) is O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)c1.O=C([O-])c1cccc(-c2nc3ccccc3[nH]2)c1.[Cu+].[Cu+].
What is the InChIKey of bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))?
The InChIKey is QDUSHFDKMDXUMT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10N2O2.2Cu/c2*17-14(18)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13;;/h2*1-8H,(H,15,16)(H,17,18);;/q;;2*+1/p-2.
What are the key properties of bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+))?
bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+)) has a molecular weight of 601.57 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(1H-benzimidazol-2-yl)benzoate);bis(copper(1+)) is sourced from PubChem (CID 139080177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).