1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole

C40H38N2S — CID 156660137

IUPAC1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole
SMILESCC(C)c1ccc2sc3ccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc3c2c1
InChIInChI=1S/C40H38N2S/c1-24(2)28-16-18-37-33(20-28)34-21-29(17-19-38(34)43-37)40-41-35-14-10-11-15-36(35)42(40)39-31(25(3)4)22-30(23-32(39)26(5)6)27-12-8-7-9-13-27/h7-26H,1-6H3
InChIKeyGQRTZULCUMROCR-UHFFFAOYSA-N
MW578.83 g/mol
LogP12.10
Rot. Bonds6

About 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole

1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole (PubChem CID 156660137) has the molecular formula C40H38N2S and a molecular weight of 578.83 g/mol. Its IUPAC name is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole.

Molecular Properties

Compound Name1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole
PubChem CID156660137
Molecular FormulaC40H38N2S
Molecular Weight578.83 g/mol
Exact Mass578.28
IUPAC Name1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole
SMILESCC(C)c1ccc2sc3ccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc3c2c1
InChIInChI=1S/C40H38N2S/c1-24(2)28-16-18-37-33(20-28)34-21-29(17-19-38(34)43-37)40-41-35-14-10-11-15-36(35)42(40)39-31(25(3)4)22-30(23-32(39)26(5)6)27-12-8-7-9-13-27/h7-26H,1-6H3
InChIKeyGQRTZULCUMROCR-UHFFFAOYSA-N
XLogP12.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 512.10
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
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile
CID 158365026
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
1-[2,6-di(propan-2-yl)phenyl]-2-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl)benzimidazole
CID 156657637
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
CID 156657496
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
1-[4-(9,10-diphenyl-6-propan-2-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953696
2-(4-methyldibenzofuran-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156658716
2-(2,4-diphenyl-1-benzofuran-6-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170517078
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
9-methyl-4-(2-phenylbenzimidazol-1-yl)-1,3-di(propan-2-yl)carbazole
CID 58400928

Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole?
The IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole (CID 156660137) is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole.
What is the SMILES notation for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole?
The canonical SMILES for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole is CC(C)c1ccc2sc3ccc(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)cc3c2c1.
What is the InChIKey of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole?
The InChIKey is GQRTZULCUMROCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2S/c1-24(2)28-16-18-37-33(20-28)34-21-29(17-19-38(34)43-37)40-41-35-14-10-11-15-36(35)42(40)39-31(25(3)4)22-30(23-32(39)26(5)6)27-12-8-7-9-13-27/h7-26H,1-6H3.
What are the key properties of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole?
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole has a molecular weight of 578.83 g/mol, XLogP of 12.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole is sourced from PubChem (CID 156660137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).