3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile

C33H25N3 — CID 122550354

IUPAC3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1CN(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C33H25N3/c1-24-19-20-25(22-34)21-32(24)35-23-36(31-18-9-8-17-30(31)35)33-28(26-11-4-2-5-12-26)15-10-16-29(33)27-13-6-3-7-14-27/h2-21H,23H2,1H3
InChIKeyMYSWCHLXZSJOGF-UHFFFAOYSA-N
MW463.58 g/mol
LogP8.45
Rot. Bonds4

About 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile

3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile (PubChem CID 122550354) has the molecular formula C33H25N3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile
PubChem CID122550354
Molecular FormulaC33H25N3
Molecular Weight463.58 g/mol
Exact Mass463.20
IUPAC Name3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1N1CN(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C33H25N3/c1-24-19-20-25(22-34)21-32(24)35-23-36(31-18-9-8-17-30(31)35)33-28(26-11-4-2-5-12-26)15-10-16-29(33)27-13-6-3-7-14-27/h2-21H,23H2,1H3
InChIKeyMYSWCHLXZSJOGF-UHFFFAOYSA-N
XLogP8.45
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile
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3-(1,3-dioxo-4H-isoquinolin-2-yl)-4-methylbenzonitrile
CID 62105268
3-(benzotriazol-2-yl)-4-methylbenzonitrile
CID 142154128
4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-3-methylbenzonitrile
CID 122435770
3-[(2R)-3-cyclopentyl-2-methyl-2H-benzimidazol-1-yl]-4-methylbenzonitrile
CID 118441246
4-tert-butyl-3-phenylbenzonitrile
CID 90264086
3-(5-carbazol-9-ylnaphthalen-1-yl)-4-methylbenzonitrile
CID 122435584
3-(2,5-dioxopyrrolidin-1-yl)-4-methylbenzonitrile
CID 55211446
9-[3-[3-(2-carbazol-9-yl-4-cyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 167280274
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)phenyl]-3-(1,2,3,4,5,6,7,8-octamethyl-9H-acridin-10-yl)benzonitrile
CID 162208008
2-(2-phenylphenyl)benzene-1,4-dicarbonitrile
CID 126496747
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-methylcarbazole-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile (CID 122550354) is 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1N1CN(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile?
The InChIKey is MYSWCHLXZSJOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3/c1-24-19-20-25(22-34)21-32(24)35-23-36(31-18-9-8-17-30(31)35)33-28(26-11-4-2-5-12-26)15-10-16-29(33)27-13-6-3-7-14-27/h2-21H,23H2,1H3.
What are the key properties of 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile?
3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile has a molecular weight of 463.58 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 122550354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).