4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile

C45H37N3S — CID 171435875

IUPAC4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2sc3cc(-c4ccc(C#N)cc4)ccc3c12
InChIInChI=1S/C45H37N3S/c1-27(2)37-23-34(31-11-7-6-8-12-31)24-38(28(3)4)43(37)48-40-14-10-9-13-39(40)47-45(48)36-21-15-29(5)42-35-22-20-33(25-41(35)49-44(36)42)32-18-16-30(26-46)17-19-32/h6-25,27-28H,1-5H3
InChIKeyPJNVLZWEXWBBTM-UHFFFAOYSA-N
MW651.88 g/mol
LogP12.82
Rot. Bonds6

About 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile

4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile (PubChem CID 171435875) has the molecular formula C45H37N3S and a molecular weight of 651.88 g/mol. Its IUPAC name is 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
PubChem CID171435875
Molecular FormulaC45H37N3S
Molecular Weight651.88 g/mol
Exact Mass651.27
IUPAC Name4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2sc3cc(-c4ccc(C#N)cc4)ccc3c12
InChIInChI=1S/C45H37N3S/c1-27(2)37-23-34(31-11-7-6-8-12-31)24-38(28(3)4)43(37)48-40-14-10-9-13-39(40)47-45(48)36-21-15-29(5)42-35-22-20-33(25-41(35)49-44(36)42)32-18-16-30(26-46)17-19-32/h6-25,27-28H,1-5H3
InChIKeyPJNVLZWEXWBBTM-UHFFFAOYSA-N
XLogP12.82
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophene-2-carbonitrile
CID 158365026
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
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-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
CID 176814811
3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
CID 171461592
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 169299441
2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
1,3,5-trimethyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 156667608
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
1,5-dimethyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 156669552
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
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 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile?
The IUPAC name of 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile (CID 171435875) is 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile.
What is the SMILES notation for 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile?
The canonical SMILES for 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile is Cc1ccc(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2sc3cc(-c4ccc(C#N)cc4)ccc3c12.
What is the InChIKey of 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile?
The InChIKey is PJNVLZWEXWBBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3S/c1-27(2)37-23-34(31-11-7-6-8-12-31)24-38(28(3)4)43(37)48-40-14-10-9-13-39(40)47-45(48)36-21-15-29(5)42-35-22-20-33(25-41(35)49-44(36)42)32-18-16-30(26-46)17-19-32/h6-25,27-28H,1-5H3.
What are the key properties of 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile?
4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile has a molecular weight of 651.88 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzothiophen-3-yl]benzonitrile is sourced from PubChem (CID 171435875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).