2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide

C44H37IN4 — CID 159346788

IUPAC2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide
SMILESCn1c(-c2ccccc2)c(-c2ccccc2)[n+](C)c1-c1c(-c2ccccc2)cccc1-c1ccccc1.[I-].c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C35H29N2.C9H8N2.HI/c1-36-33(28-20-11-5-12-21-28)34(29-22-13-6-14-23-29)37(2)35(36)32-30(26-16-7-3-8-17-26)24-15-25-31(32)27-18-9-4-10-19-27;1-2-4-9(5-3-1)11-7-6-10-8-11;/h3-25H,1-2H3;1-8H;1H/q+1;;/p-1
InChIKeyGELWJBSFFSTGSC-UHFFFAOYSA-M
MW748.71 g/mol
LogP7.06
Rot. Bonds6

About 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide

2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide (PubChem CID 159346788) has the molecular formula C44H37IN4 and a molecular weight of 748.71 g/mol. Its IUPAC name is 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide.

Molecular Properties

Compound Name2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide
PubChem CID159346788
Molecular FormulaC44H37IN4
Molecular Weight748.71 g/mol
Exact Mass748.21
IUPAC Name2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide
SMILESCn1c(-c2ccccc2)c(-c2ccccc2)[n+](C)c1-c1c(-c2ccccc2)cccc1-c1ccccc1.[I-].c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C35H29N2.C9H8N2.HI/c1-36-33(28-20-11-5-12-21-28)34(29-22-13-6-14-23-29)37(2)35(36)32-30(26-16-7-3-8-17-26)24-15-25-31(32)27-18-9-4-10-19-27;1-2-4-9(5-3-1)11-7-6-10-8-11;/h3-25H,1-2H3;1-8H;1H/q+1;;/p-1
InChIKeyGELWJBSFFSTGSC-UHFFFAOYSA-M
XLogP7.06
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.71
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-imidazol-1-ylpyridine;dihydrochloride
CID 91642740
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CID 69134424
2-imidazol-1-yl-1-methylpyridin-1-ium
CID 19742632
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CID 17491629

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide?
The IUPAC name of 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide (CID 159346788) is 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide.
What is the SMILES notation for 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide?
The canonical SMILES for 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide is Cn1c(-c2ccccc2)c(-c2ccccc2)[n+](C)c1-c1c(-c2ccccc2)cccc1-c1ccccc1.[I-].c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide?
The InChIKey is GELWJBSFFSTGSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H29N2.C9H8N2.HI/c1-36-33(28-20-11-5-12-21-28)34(29-22-13-6-14-23-29)37(2)35(36)32-30(26-16-7-3-8-17-26)24-15-25-31(32)27-18-9-4-10-19-27;1-2-4-9(5-3-1)11-7-6-10-8-11;/h3-25H,1-2H3;1-8H;1H/q+1;;/p-1.
What are the key properties of 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide?
2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide has a molecular weight of 748.71 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diphenylphenyl)-1,3-dimethyl-4,5-diphenylimidazol-1-ium;1-phenylimidazole;iodide is sourced from PubChem (CID 159346788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).