1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole

C39H36N2S — CID 171435785

IUPAC1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
SMILESCc1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cc(C(C)(C)C)cc3C(C)C)cccc12
InChIInChI=1S/C39H36N2S/c1-24(2)31-22-27(39(4,5)6)23-32(26-13-8-7-9-14-26)36(31)41-34-18-11-10-17-33(34)40-38(41)30-16-12-15-29-28-20-19-25(3)21-35(28)42-37(29)30/h7-24H,1-6H3
InChIKeyDKWHKLWWIOVFQB-UHFFFAOYSA-N
MW564.80 g/mol
LogP11.46
Rot. Bonds4

About 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole

1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole (PubChem CID 171435785) has the molecular formula C39H36N2S and a molecular weight of 564.80 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole.

Molecular Properties

Compound Name1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
PubChem CID171435785
Molecular FormulaC39H36N2S
Molecular Weight564.80 g/mol
Exact Mass564.26
IUPAC Name1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole
SMILESCc1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cc(C(C)(C)C)cc3C(C)C)cccc12
InChIInChI=1S/C39H36N2S/c1-24(2)31-22-27(39(4,5)6)23-32(26-13-8-7-9-14-26)36(31)41-34-18-11-10-17-33(34)40-38(41)30-16-12-15-29-28-20-19-25(3)21-35(28)42-37(29)30/h7-24H,1-6H3
InChIKeyDKWHKLWWIOVFQB-UHFFFAOYSA-N
XLogP11.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(trideuteriomethyl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 156669015
1-(2-tert-butyl-6-phenylphenyl)-2-dibenzothiophen-4-ylbenzimidazole
CID 156657290
1-(4-tert-butyl-2-phenylphenyl)-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 156657761
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[17-(trideuteriomethyl)-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaen-8-yl]benzimidazole
CID 176814821
2-[6-[1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)benzimidazol-2-yl]dibenzofuran-3-yl]propan-2-ol
CID 167356162
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-[1]benzothiolo[2,3-b]pyridine
CID 156670264
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
CID 156657496
1-[(4-tert-butyl-2-phenylphenyl)methyl]-2-[7-(2,2-dimethylpropyl)dibenzothiophen-4-yl]benzimidazole
CID 167355553
1-(2,6-diphenylphenyl)-2-[5-[4-(trideuteriomethyl)phenyl]naphtho[2,1-b][1]benzothiol-8-yl]benzimidazole
CID 156658284
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 176752045
2-(8-methyldibenzothiophen-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657347

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole?
The IUPAC name of 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole (CID 171435785) is 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole.
What is the SMILES notation for 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole?
The canonical SMILES for 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole is Cc1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3c(-c4ccccc4)cc(C(C)(C)C)cc3C(C)C)cccc12.
What is the InChIKey of 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole?
The InChIKey is DKWHKLWWIOVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2S/c1-24(2)31-22-27(39(4,5)6)23-32(26-13-8-7-9-14-26)36(31)41-34-18-11-10-17-33(34)40-38(41)30-16-12-15-29-28-20-19-25(3)21-35(28)42-37(29)30/h7-24H,1-6H3.
What are the key properties of 1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole?
1-(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole has a molecular weight of 564.80 g/mol, XLogP of 11.46, 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-phenyl-6-propan-2-ylphenyl)-2-(7-methyldibenzothiophen-4-yl)benzimidazole is sourced from PubChem (CID 171435785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).