4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium

C31H27Cl2N2+ — CID 102529050

IUPAC4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium
SMILESCc1ccc(Cn2c[n+](Cc3ccc(C)cc3)c(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H27Cl2N2/c1-22-3-7-24(8-4-22)19-34-21-35(20-25-9-5-23(2)6-10-25)31(27-13-17-29(33)18-14-27)30(34)26-11-15-28(32)16-12-26/h3-18,21H,19-20H2,1-2H3/q+1
InChIKeyNMDPQHSUHQBTJY-UHFFFAOYSA-N
MW498.48 g/mol
LogP8.13
Rot. Bonds6

About 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium

4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium (PubChem CID 102529050) has the molecular formula C31H27Cl2N2+ and a molecular weight of 498.48 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium
PubChem CID102529050
Molecular FormulaC31H27Cl2N2+
Molecular Weight498.48 g/mol
Exact Mass497.15
IUPAC Name4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium
SMILESCc1ccc(Cn2c[n+](Cc3ccc(C)cc3)c(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H27Cl2N2/c1-22-3-7-24(8-4-22)19-34-21-35(20-25-9-5-23(2)6-10-25)31(27-13-17-29(33)18-14-27)30(34)26-11-15-28(32)16-12-26/h3-18,21H,19-20H2,1-2H3/q+1
InChIKeyNMDPQHSUHQBTJY-UHFFFAOYSA-N
XLogP8.13
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-1-ium chloride
CID 146109991
methyl 4-[[3-[(4-methoxycarbonylphenyl)methyl]-4,5-bis(4-propan-2-ylphenyl)imidazol-3-ium-1-yl]methyl]benzoate
CID 102529048
1-benzyl-3-ethyl-4,5-bis(4-fluorophenyl)imidazol-1-ium
CID 166514496
3-[(4-chlorophenyl)methyl]-1-[(Z)-4-[3-[(4-chlorophenyl)methyl]-5-methylbenzimidazol-1-ium-1-yl]but-2-enyl]-5-methylbenzimidazol-1-ium
CID 11307597
1-[(4-chlorophenyl)methyl]-5-methylbenzimidazole
CID 59172203
2-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]pyridin-4-one
CID 122663097
1-[(4-chlorophenyl)methyl]-4-methylpyridin-1-ium bromide
CID 71342801
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
CID 118796414
1-[(4-chlorophenyl)methyl]-2-methyl-3-propylimidazol-1-ium
CID 153473093
1-chloro-4-methylbenzene;zinc
CID 174694335
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium?
The IUPAC name of 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium (CID 102529050) is 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium is Cc1ccc(Cn2c[n+](Cc3ccc(C)cc3)c(-c3ccc(Cl)cc3)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium?
The InChIKey is NMDPQHSUHQBTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N2/c1-22-3-7-24(8-4-22)19-34-21-35(20-25-9-5-23(2)6-10-25)31(27-13-17-29(33)18-14-27)30(34)26-11-15-28(32)16-12-26/h3-18,21H,19-20H2,1-2H3/q+1.
What are the key properties of 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium?
4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium has a molecular weight of 498.48 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-1,3-bis[(4-methylphenyl)methyl]imidazol-1-ium is sourced from PubChem (CID 102529050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).