1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride

C41H33ClN2 — CID 86737503

IUPAC1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride
SMILES[Cl-].c1ccc(-c2ccc(C(c3ccccc3)n3cc[n+](C(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1
InChIInChI=1S/C41H33N2.ClH/c1-5-13-32(14-6-1)34-21-25-38(26-22-34)40(36-17-9-3-10-18-36)42-29-30-43(31-42)41(37-19-11-4-12-20-37)39-27-23-35(24-28-39)33-15-7-2-8-16-33;/h1-31,40-41H;1H/q+1;/p-1
InChIKeyLMONFRGCFWNVQZ-UHFFFAOYSA-M
MW589.18 g/mol
LogP6.39
Rot. Bonds8

About 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride

1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride (PubChem CID 86737503) has the molecular formula C41H33ClN2 and a molecular weight of 589.18 g/mol. Its IUPAC name is 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride
PubChem CID86737503
Molecular FormulaC41H33ClN2
Molecular Weight589.18 g/mol
Exact Mass588.23
IUPAC Name1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride
SMILES[Cl-].c1ccc(-c2ccc(C(c3ccccc3)n3cc[n+](C(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1
InChIInChI=1S/C41H33N2.ClH/c1-5-13-32(14-6-1)34-21-25-38(26-22-34)40(36-17-9-3-10-18-36)42-29-30-43(31-42)41(37-19-11-4-12-20-37)39-27-23-35(24-28-39)33-15-7-2-8-16-33;/h1-31,40-41H;1H/q+1;/p-1
InChIKeyLMONFRGCFWNVQZ-UHFFFAOYSA-M
XLogP6.39
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.18
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride?
The IUPAC name of 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride (CID 86737503) is 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride?
The canonical SMILES for 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride is [Cl-].c1ccc(-c2ccc(C(c3ccccc3)n3cc[n+](C(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1.
What is the InChIKey of 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride?
The InChIKey is LMONFRGCFWNVQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H33N2.ClH/c1-5-13-32(14-6-1)34-21-25-38(26-22-34)40(36-17-9-3-10-18-36)42-29-30-43(31-42)41(37-19-11-4-12-20-37)39-27-23-35(24-28-39)33-15-7-2-8-16-33;/h1-31,40-41H;1H/q+1;/p-1.
What are the key properties of 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride?
1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride has a molecular weight of 589.18 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[phenyl-(4-phenylphenyl)methyl]imidazol-1-ium chloride is sourced from PubChem (CID 86737503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).