4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile

C29H22N2 — CID 118245635

IUPAC4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
SMILESCc1cc(Cc2ccc(-c3ccc(C#N)cc3)c(C)c2)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C29H22N2/c1-20-15-24(7-13-28(20)26-9-3-22(18-30)4-10-26)17-25-8-14-29(21(2)16-25)27-11-5-23(19-31)6-12-27/h3-16H,17H2,1-2H3
InChIKeyLTTDFXCKWJHNMB-UHFFFAOYSA-N
MW398.51 g/mol
LogP6.97
Rot. Bonds4

About 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile

4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile (PubChem CID 118245635) has the molecular formula C29H22N2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
PubChem CID118245635
Molecular FormulaC29H22N2
Molecular Weight398.51 g/mol
Exact Mass398.18
IUPAC Name4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
SMILESCc1cc(Cc2ccc(-c3ccc(C#N)cc3)c(C)c2)ccc1-c1ccc(C#N)cc1
InChIInChI=1S/C29H22N2/c1-20-15-24(7-13-28(20)26-9-3-22(18-30)4-10-26)17-25-8-14-29(21(2)16-25)27-11-5-23(19-31)6-12-27/h3-16H,17H2,1-2H3
InChIKeyLTTDFXCKWJHNMB-UHFFFAOYSA-N
XLogP6.97
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 147505774
4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile
CID 134365859
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile
CID 155259448
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-[4-(2-fluorophenyl)-2-methylphenyl]benzonitrile
CID 118264823
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
4-[4-[9-[4-[(3E)-5-cyanohexa-1,3,5-trien-2-yl]-3-methylphenyl]nonyl]-2-methylphenyl]benzonitrile
CID 144581643
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658
4-(2-propan-2-yl-4-propylphenyl)benzonitrile
CID 175441217

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile?
The IUPAC name of 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile (CID 118245635) is 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile is Cc1cc(Cc2ccc(-c3ccc(C#N)cc3)c(C)c2)ccc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile?
The InChIKey is LTTDFXCKWJHNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2/c1-20-15-24(7-13-28(20)26-9-3-22(18-30)4-10-26)17-25-8-14-29(21(2)16-25)27-11-5-23(19-31)6-12-27/h3-16H,17H2,1-2H3.
What are the key properties of 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile?
4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 118245635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).