8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile

C38H31N3S — CID 158365026

IUPAC8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc3sc4ccc(C#N)cc4c3c2)nc2ccccc21
InChIInChI=1S/C38H31N3S/c1-23(2)29-20-28(26-10-6-5-7-11-26)21-30(24(3)4)37(29)41-34-13-9-8-12-33(34)40-38(41)27-15-17-36-32(19-27)31-18-25(22-39)14-16-35(31)42-36/h5-21,23-24H,1-4H3
InChIKeyIGTUVHHVVPWCQS-UHFFFAOYSA-N
MW561.75 g/mol
LogP10.85
Rot. Bonds5

About 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile

8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile (PubChem CID 158365026) has the molecular formula C38H31N3S and a molecular weight of 561.75 g/mol. Its IUPAC name is 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile
PubChem CID158365026
Molecular FormulaC38H31N3S
Molecular Weight561.75 g/mol
Exact Mass561.22
IUPAC Name8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc3sc4ccc(C#N)cc4c3c2)nc2ccccc21
InChIInChI=1S/C38H31N3S/c1-23(2)29-20-28(26-10-6-5-7-11-26)21-30(24(3)4)37(29)41-34-13-9-8-12-33(34)40-38(41)27-15-17-36-32(19-27)31-18-25(22-39)14-16-35(31)42-36/h5-21,23-24H,1-4H3
InChIKeyIGTUVHHVVPWCQS-UHFFFAOYSA-N
XLogP10.85
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
CID 171435875
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzonitrile
CID 169301226
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
3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
CID 171461592
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
4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile
CID 171051825
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
CID 156657496
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
CID 176617804
CID 176617804

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile (CID 158365026) is 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc3sc4ccc(C#N)cc4c3c2)nc2ccccc21.
What is the InChIKey of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile?
The InChIKey is IGTUVHHVVPWCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3S/c1-23(2)29-20-28(26-10-6-5-7-11-26)21-30(24(3)4)37(29)41-34-13-9-8-12-33(34)40-38(41)27-15-17-36-32(19-27)31-18-25(22-39)14-16-35(31)42-36/h5-21,23-24H,1-4H3.
What are the key properties of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile?
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile has a molecular weight of 561.75 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 158365026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).