3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile

C41H31N3 — CID 142362853

IUPAC3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1cccc(C#N)c1.Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2)ccc1C
InChIInChI=1S/C33H24N2.C8H7N/c1-22-8-3-4-11-28(22)30-19-25(15-14-23(30)2)26-16-17-33-31(20-26)29-12-5-6-13-32(29)35(33)27-10-7-9-24(18-27)21-34;1-7-3-2-4-8(5-7)6-9/h3-20H,1-2H3;2-5H,1H3
InChIKeyNTCIZVBWTADTII-UHFFFAOYSA-N
MW565.72 g/mol
LogP10.47
Rot. Bonds3

About 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile

3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 142362853) has the molecular formula C41H31N3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID142362853
Molecular FormulaC41H31N3
Molecular Weight565.72 g/mol
Exact Mass565.25
IUPAC Name3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCc1cccc(C#N)c1.Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2)ccc1C
InChIInChI=1S/C33H24N2.C8H7N/c1-22-8-3-4-11-28(22)30-19-25(15-14-23(30)2)26-16-17-33-31(20-26)29-12-5-6-13-32(29)35(33)27-10-7-9-24(18-27)21-34;1-7-3-2-4-8(5-7)6-9/h3-20H,1-2H3;2-5H,1H3
InChIKeyNTCIZVBWTADTII-UHFFFAOYSA-N
XLogP10.47
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[9-(3-cyanophenyl)carbazol-3-yl]-9-phenylcarbazole-3-carbonitrile
CID 139351890
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 146226406
2-methyl-6-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;2-methyl-7-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;6-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole-3-carbonitrile
CID 160584678
2-(2-methylphenyl)-9-(3-methylphenyl)carbazole
CID 170942462
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-(3-methylphenyl)-3-phenylcarbazole
CID 162048953
2-[2-cyano-5-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile;ethane
CID 145427145
9-[4-methyl-3-(2-methylphenyl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole;propane
CID 144907309
4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;3-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]benzonitrile;4-[3-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile;4-[4-[3-(9-triphenylen-2-ylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 157150513
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
9-[2-[4-methyl-3-[4-(4-methylcarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 163806993
2-(2-methylphenyl)-9-phenylcarbazole;2-(3-methylphenyl)-9-phenylcarbazole;3-(2-methylphenyl)-9-phenylcarbazole;3-(3-methylphenyl)-9-phenylcarbazole;3-(4-methylphenyl)-9-phenylcarbazole
CID 160608277
3-(4-methyl-3-phenylphenyl)-9-phenylcarbazole
CID 123587918

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile (CID 142362853) is 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile is Cc1cccc(C#N)c1.Cc1ccccc1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2)ccc1C.
What is the InChIKey of 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is NTCIZVBWTADTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N2.C8H7N/c1-22-8-3-4-11-28(22)30-19-25(15-14-23(30)2)26-16-17-33-31(20-26)29-12-5-6-13-32(29)35(33)27-10-7-9-24(18-27)21-34;1-7-3-2-4-8(5-7)6-9/h3-20H,1-2H3;2-5H,1H3.
What are the key properties of 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile?
3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 565.72 g/mol, XLogP of 10.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzonitrile;3-[3-[4-methyl-3-(2-methylphenyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 142362853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).