1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole

C47H36N2S — CID 156657496

IUPAC1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3ccc4sc5cc(-c6ccccc6)ccc5c4c3)nc3ccccc32)c(-c2ccccc2)c1
InChIInChI=1S/C47H36N2S/c1-47(2,3)36-29-38(32-17-9-5-10-18-32)45(39(30-36)33-19-11-6-12-20-33)49-42-22-14-13-21-41(42)48-46(49)35-24-26-43-40(27-35)37-25-23-34(28-44(37)50-43)31-15-7-4-8-16-31/h4-30H,1-3H3
InChIKeyNSPVNVBOMSNFFX-UHFFFAOYSA-N
MW660.89 g/mol
LogP13.36
Rot. Bonds5

About 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole

1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole (PubChem CID 156657496) has the molecular formula C47H36N2S and a molecular weight of 660.89 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
PubChem CID156657496
Molecular FormulaC47H36N2S
Molecular Weight660.89 g/mol
Exact Mass660.26
IUPAC Name1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3ccc4sc5cc(-c6ccccc6)ccc5c4c3)nc3ccccc32)c(-c2ccccc2)c1
InChIInChI=1S/C47H36N2S/c1-47(2,3)36-29-38(32-17-9-5-10-18-32)45(39(30-36)33-19-11-6-12-20-33)49-42-22-14-13-21-41(42)48-46(49)35-24-26-43-40(27-35)37-25-23-34(28-44(37)50-43)31-15-7-4-8-16-31/h4-30H,1-3H3
InChIKeyNSPVNVBOMSNFFX-UHFFFAOYSA-N
XLogP13.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-methyldibenzothiophen-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657347
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole
CID 156660137
1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
CID 171435785
1-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071618
1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole
CID 170531895
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile
CID 158365026
3-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-[1]benzothiolo[3,2-b]pyridine
CID 176644320
1-[2,6-di(propan-2-yl)phenyl]-2-(17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18(23),19,21-dodecaen-21-yl)benzimidazole
CID 167355085
2-[3-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole;2-[3-(2,8-ditert-butyldibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole;2-[3-(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)phenyl]-1-phenylbenzimidazole;2-[3-[2,8-di(propan-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole
CID 157387961
1-[2-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 170236710
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
CID 174120506
CID 174120506

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole?
The IUPAC name of 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole (CID 156657496) is 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole.
What is the SMILES notation for 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole?
The canonical SMILES for 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole is CC(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3ccc4sc5cc(-c6ccccc6)ccc5c4c3)nc3ccccc32)c(-c2ccccc2)c1.
What is the InChIKey of 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole?
The InChIKey is NSPVNVBOMSNFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2S/c1-47(2,3)36-29-38(32-17-9-5-10-18-32)45(39(30-36)33-19-11-6-12-20-33)49-42-22-14-13-21-41(42)48-46(49)35-24-26-43-40(27-35)37-25-23-34(28-44(37)50-43)31-15-7-4-8-16-31/h4-30H,1-3H3.
What are the key properties of 1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole?
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole has a molecular weight of 660.89 g/mol, XLogP of 13.36, 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-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole is sourced from PubChem (CID 156657496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).