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

C29H22N2 — CID 147505774

IUPAC4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(Cc3ccc(-c4ccc(C#N)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C29H22N2/c1-20-16-23(6-14-28(20)25-8-4-22(19-30)5-9-25)18-24-7-15-29(21(2)17-24)26-10-12-27(31-3)13-11-26/h4-17H,18H2,1-2H3
InChIKeyFIHMXCMKNFIUNW-UHFFFAOYSA-N
MW398.51 g/mol
LogP7.65
Rot. Bonds4

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

4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile (PubChem CID 147505774) has the molecular formula C29H22N2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
PubChem CID147505774
Molecular FormulaC29H22N2
Molecular Weight398.51 g/mol
Exact Mass398.18
IUPAC Name4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(Cc3ccc(-c4ccc(C#N)cc4)c(C)c3)cc2C)cc1
InChIInChI=1S/C29H22N2/c1-20-16-23(6-14-28(20)25-8-4-22(19-30)5-9-25)18-24-7-15-29(21(2)17-24)26-10-12-27(31-3)13-11-26/h4-17H,18H2,1-2H3
InChIKeyFIHMXCMKNFIUNW-UHFFFAOYSA-N
XLogP7.65
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-(4-cyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile
CID 118245635
4-(4-isocyanophenyl)benzonitrile
CID 22899905
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
4-[4-[[4-(4-cyanophenyl)-3-iodophenyl]methyl]-2-iodophenyl]benzonitrile
CID 134365859
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
CID 140870591
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
4-[4-[9-[4-(4-cyanophenyl)phenyl]nonyl]-2-methylphenyl]-2-methylbenzonitrile
CID 155259448
1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene
CID 161268031
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile?
The IUPAC name of 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile (CID 147505774) is 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(Cc3ccc(-c4ccc(C#N)cc4)c(C)c3)cc2C)cc1.
What is the InChIKey of 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile?
The InChIKey is FIHMXCMKNFIUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2/c1-20-16-23(6-14-28(20)25-8-4-22(19-30)5-9-25)18-24-7-15-29(21(2)17-24)26-10-12-27(31-3)13-11-26/h4-17H,18H2,1-2H3.
What are the key properties of 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile?
4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-isocyanophenyl)-3-methylphenyl]methyl]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 147505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).