5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole

C22H21Cl2N3 — CID 68946073

IUPAC5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole
SMILESCC(C)(C)c1ccc2c(c1)NC(Cl)(c1ccc(-c3ncccc3Cl)cc1)N2
InChIInChI=1S/C22H21Cl2N3/c1-21(2,3)16-10-11-18-19(13-16)27-22(24,26-18)15-8-6-14(7-9-15)20-17(23)5-4-12-25-20/h4-13,26-27H,1-3H3
InChIKeyFPHVXEGWTMVEMM-UHFFFAOYSA-N
MW398.34 g/mol
LogP6.59
Rot. Bonds2

About 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole

5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole (PubChem CID 68946073) has the molecular formula C22H21Cl2N3 and a molecular weight of 398.34 g/mol. Its IUPAC name is 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole.

Molecular Properties

Compound Name5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole
PubChem CID68946073
Molecular FormulaC22H21Cl2N3
Molecular Weight398.34 g/mol
Exact Mass397.11
IUPAC Name5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole
SMILESCC(C)(C)c1ccc2c(c1)NC(Cl)(c1ccc(-c3ncccc3Cl)cc1)N2
InChIInChI=1S/C22H21Cl2N3/c1-21(2,3)16-10-11-18-19(13-16)27-22(24,26-18)15-8-6-14(7-9-15)20-17(23)5-4-12-25-20/h4-13,26-27H,1-3H3
InChIKeyFPHVXEGWTMVEMM-UHFFFAOYSA-N
XLogP6.59
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole?
The IUPAC name of 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole (CID 68946073) is 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole.
What is the SMILES notation for 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole?
The canonical SMILES for 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole is CC(C)(C)c1ccc2c(c1)NC(Cl)(c1ccc(-c3ncccc3Cl)cc1)N2.
What is the InChIKey of 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole?
The InChIKey is FPHVXEGWTMVEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3/c1-21(2,3)16-10-11-18-19(13-16)27-22(24,26-18)15-8-6-14(7-9-15)20-17(23)5-4-12-25-20/h4-13,26-27H,1-3H3.
What are the key properties of 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole?
5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole has a molecular weight of 398.34 g/mol, XLogP of 6.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-chloro-2-[4-(3-chloro-2-pyridinyl)phenyl]-1,3-dihydrobenzimidazole is sourced from PubChem (CID 68946073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).