6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole

C21H25IN2 — CID 155032453

IUPAC6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole
SMILESCC(C)(C)c1cc(I)cc(-n2cnc3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C21H25IN2/c1-20(2,3)14-7-8-18-19(11-14)24(13-23-18)17-10-15(21(4,5)6)9-16(22)12-17/h7-13H,1-6H3
InChIKeyKDEWUQAQNZNKKO-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.23
Rot. Bonds1

About 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole

6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole (PubChem CID 155032453) has the molecular formula C21H25IN2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole
PubChem CID155032453
Molecular FormulaC21H25IN2
Molecular Weight432.35 g/mol
Exact Mass432.11
IUPAC Name6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole
SMILESCC(C)(C)c1cc(I)cc(-n2cnc3ccc(C(C)(C)C)cc32)c1
InChIInChI=1S/C21H25IN2/c1-20(2,3)14-7-8-18-19(11-14)24(13-23-18)17-10-15(21(4,5)6)9-16(22)12-17/h7-13H,1-6H3
InChIKeyKDEWUQAQNZNKKO-UHFFFAOYSA-N
XLogP6.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole?
The IUPAC name of 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole (CID 155032453) is 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole.
What is the SMILES notation for 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole?
The canonical SMILES for 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole is CC(C)(C)c1cc(I)cc(-n2cnc3ccc(C(C)(C)C)cc32)c1.
What is the InChIKey of 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole?
The InChIKey is KDEWUQAQNZNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN2/c1-20(2,3)14-7-8-18-19(11-14)24(13-23-18)17-10-15(21(4,5)6)9-16(22)12-17/h7-13H,1-6H3.
What are the key properties of 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole?
6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole has a molecular weight of 432.35 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(3-tert-butyl-5-iodophenyl)benzimidazole is sourced from PubChem (CID 155032453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).