2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole

C35H26N4 — CID 168554392

IUPAC2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)n2)cc1
InChIInChI=1S/C35H26N4/c1-4-12-28(13-5-1)35(29-14-6-2-7-15-29,30-16-8-3-9-17-30)39-25-24-31(38-39)26-20-22-27(23-21-26)34-36-32-18-10-11-19-33(32)37-34/h1-25H,(H,36,37)
InChIKeyKNKOUTXMMHZEHM-UHFFFAOYSA-N
MW502.62 g/mol
LogP7.93
Rot. Bonds6

About 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole

2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole (PubChem CID 168554392) has the molecular formula C35H26N4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole
PubChem CID168554392
Molecular FormulaC35H26N4
Molecular Weight502.62 g/mol
Exact Mass502.22
IUPAC Name2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)n2)cc1
InChIInChI=1S/C35H26N4/c1-4-12-28(13-5-1)35(29-14-6-2-7-15-29,30-16-8-3-9-17-30)39-25-24-31(38-39)26-20-22-27(23-21-26)34-36-32-18-10-11-19-33(32)37-34/h1-25H,(H,36,37)
InChIKeyKNKOUTXMMHZEHM-UHFFFAOYSA-N
XLogP7.93
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole (CID 168554392) is 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole is c1ccc(C(c2ccccc2)(c2ccccc2)n2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole?
The InChIKey is KNKOUTXMMHZEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4/c1-4-12-28(13-5-1)35(29-14-6-2-7-15-29,30-16-8-3-9-17-30)39-25-24-31(38-39)26-20-22-27(23-21-26)34-36-32-18-10-11-19-33(32)37-34/h1-25H,(H,36,37).
What are the key properties of 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole?
2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole has a molecular weight of 502.62 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-tritylpyrazol-3-yl)phenyl]-1H-benzimidazole is sourced from PubChem (CID 168554392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).