1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole

C41H40N2S — CID 167355553

IUPAC1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
SMILESCC(C)(C)Cc1ccc2c(c1)sc1c(-c3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3-c3ccccc3)cccc12
InChIInChI=1S/C41H40N2S/c1-40(2,3)25-27-19-22-31-32-15-12-16-33(38(32)44-37(31)23-27)39-42-35-17-10-11-18-36(35)43(39)26-29-20-21-30(41(4,5)6)24-34(29)28-13-8-7-9-14-28/h7-24H,25-26H2,1-6H3
InChIKeyJCTYPAZIUKPOFQ-UHFFFAOYSA-N
MW592.85 g/mol
LogP11.67
Rot. Bonds5

About 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole

1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole (PubChem CID 167355553) has the molecular formula C41H40N2S and a molecular weight of 592.85 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole.

Molecular Properties

Compound Name1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
PubChem CID167355553
Molecular FormulaC41H40N2S
Molecular Weight592.85 g/mol
Exact Mass592.29
IUPAC Name1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
SMILESCC(C)(C)Cc1ccc2c(c1)sc1c(-c3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3-c3ccccc3)cccc12
InChIInChI=1S/C41H40N2S/c1-40(2,3)25-27-19-22-31-32-15-12-16-33(38(32)44-37(31)23-27)39-42-35-17-10-11-18-36(35)43(39)26-29-20-21-30(41(4,5)6)24-34(29)28-13-8-7-9-14-28/h7-24H,25-26H2,1-6H3
InChIKeyJCTYPAZIUKPOFQ-UHFFFAOYSA-N
XLogP11.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.85
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 156657761
1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 167355552
1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
3-benzyl-2-(7-fluorodibenzothiophen-4-yl)benzo[f]benzimidazole
CID 156657117
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
8-[1-[(4-tert-butyl-2,6-diphenylphenyl)methyl]benzimidazol-2-yl]-2-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyridine
CID 156671268
4-tert-butyl-2-(6-phenyldibenzothiophen-3-yl)pyridine
CID 166574277
2-(3-methylphenyl)-1-[(2-methylphenyl)methyl]benzimidazole
CID 17000755
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
CID 156657496
2-(4-dibenzothiophen-4-yl-2-ethylphenyl)-1-phenylbenzimidazole
CID 58309530

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole?
The IUPAC name of 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole (CID 167355553) is 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole.
What is the SMILES notation for 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole?
The canonical SMILES for 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole is CC(C)(C)Cc1ccc2c(c1)sc1c(-c3nc4ccccc4n3Cc3ccc(C(C)(C)C)cc3-c3ccccc3)cccc12.
What is the InChIKey of 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole?
The InChIKey is JCTYPAZIUKPOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2S/c1-40(2,3)25-27-19-22-31-32-15-12-16-33(38(32)44-37(31)23-27)39-42-35-17-10-11-18-36(35)43(39)26-29-20-21-30(41(4,5)6)24-34(29)28-13-8-7-9-14-28/h7-24H,25-26H2,1-6H3.
What are the key properties of 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole?
1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole has a molecular weight of 592.85 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole is sourced from PubChem (CID 167355553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).