2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole

C33H26N2 — CID 58106405

IUPAC2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole
SMILESCC(C)(C)c1nc2ccccc2n1-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C33H26N2/c1-33(2,3)32-34-28-9-4-5-10-29(28)35(32)25-17-13-21(14-18-25)26-19-15-24-12-11-22-7-6-8-23-16-20-27(26)31(24)30(22)23/h4-20H,1-3H3
InChIKeyAQAIWRSXWLBUAO-UHFFFAOYSA-N
MW450.59 g/mol
LogP8.89
Rot. Bonds2

About 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole

2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole (PubChem CID 58106405) has the molecular formula C33H26N2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole
PubChem CID58106405
Molecular FormulaC33H26N2
Molecular Weight450.59 g/mol
Exact Mass450.21
IUPAC Name2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole
SMILESCC(C)(C)c1nc2ccccc2n1-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C33H26N2/c1-33(2,3)32-34-28-9-4-5-10-29(28)35(32)25-17-13-21(14-18-25)26-19-15-24-12-11-22-7-6-8-23-16-20-27(26)31(24)30(22)23/h4-20H,1-3H3
InChIKeyAQAIWRSXWLBUAO-UHFFFAOYSA-N
XLogP8.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-tert-butyl-1-(4-pyren-1-ylphenyl)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-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole?
The IUPAC name of 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole (CID 58106405) is 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole is CC(C)(C)c1nc2ccccc2n1-c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole?
The InChIKey is AQAIWRSXWLBUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2/c1-33(2,3)32-34-28-9-4-5-10-29(28)35(32)25-17-13-21(14-18-25)26-19-15-24-12-11-22-7-6-8-23-16-20-27(26)31(24)30(22)23/h4-20H,1-3H3.
What are the key properties of 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole?
2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole has a molecular weight of 450.59 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-pyren-1-ylphenyl)benzimidazole is sourced from PubChem (CID 58106405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).