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

C40H38N2S — CID 156657761

IUPAC1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
SMILESCC(C)(C)Cc1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3ccc(C(C)(C)C)cc3-c3ccccc3)cccc12
InChIInChI=1S/C40H38N2S/c1-39(2,3)25-26-19-21-29-30-15-12-16-31(37(30)43-36(29)23-26)38-41-33-17-10-11-18-35(33)42(38)34-22-20-28(40(4,5)6)24-32(34)27-13-8-7-9-14-27/h7-24H,25H2,1-6H3
InChIKeyPIRCFBRTHWRPGV-UHFFFAOYSA-N
MW578.83 g/mol
LogP11.61
Rot. Bonds4

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

1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole (PubChem CID 156657761) has the molecular formula C40H38N2S and a molecular weight of 578.83 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
PubChem CID156657761
Molecular FormulaC40H38N2S
Molecular Weight578.83 g/mol
Exact Mass578.28
IUPAC Name1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
SMILESCC(C)(C)Cc1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3ccc(C(C)(C)C)cc3-c3ccccc3)cccc12
InChIInChI=1S/C40H38N2S/c1-39(2,3)25-26-19-21-29-30-15-12-16-31(37(30)43-36(29)23-26)38-41-33-17-10-11-18-35(33)42(38)34-22-20-28(40(4,5)6)24-32(34)27-13-8-7-9-14-27/h7-24H,25H2,1-6H3
InChIKeyPIRCFBRTHWRPGV-UHFFFAOYSA-N
XLogP11.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 167355553
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-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
CID 176644320
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
3-dibenzothiophen-4-yl-9-[3-[1-(2-phenylphenyl)benzimidazol-2-yl]phenyl]carbazole
CID 67816856
1-(4-tert-butyl-2-phenylphenyl)-2-(7-methyl-3H-dibenzothiophen-3-id-4-yl)benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 156659174
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-2,5-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 156671586
2-[1-methyl-7-[4-(trideuteriomethyl)phenyl]dibenzothiophen-4-yl]-1-[2-phenyl-4-(trifluoromethyl)phenyl]benzimidazole
CID 156657468
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
2-[7-(4-fluorophenyl)dibenzothiophen-4-yl]-1-(5-fluoro-7-phenylnaphthalen-1-yl)benzimidazole
CID 167356304
2-naphtho[2,3-b][1]benzothiol-4-yl-1-phenylbenzimidazole
CID 170532031

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole?
The IUPAC name of 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole (CID 156657761) is 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole.
What is the SMILES notation for 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole?
The canonical SMILES for 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole is CC(C)(C)Cc1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3ccc(C(C)(C)C)cc3-c3ccccc3)cccc12.
What is the InChIKey of 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole?
The InChIKey is PIRCFBRTHWRPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2S/c1-39(2,3)25-26-19-21-29-30-15-12-16-31(37(30)43-36(29)23-26)38-41-33-17-10-11-18-35(33)42(38)34-22-20-28(40(4,5)6)24-32(34)27-13-8-7-9-14-27/h7-24H,25H2,1-6H3.
What are the key properties of 1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole?
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole has a molecular weight of 578.83 g/mol, XLogP of 11.61, 4 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)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole is sourced from PubChem (CID 156657761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).