4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile

C22H13N3 — CID 59853175

IUPAC4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H13N3/c1-25-21-12-10-20(11-13-21)22(18-6-2-16(14-23)3-7-18)19-8-4-17(15-24)5-9-19/h2-13,22H
InChIKeyCGZFEZBTXKGYQU-UHFFFAOYSA-N
MW319.37 g/mol
LogP5.16
Rot. Bonds3

About 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile

4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile (PubChem CID 59853175) has the molecular formula C22H13N3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
PubChem CID59853175
Molecular FormulaC22H13N3
Molecular Weight319.37 g/mol
Exact Mass319.11
IUPAC Name4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H13N3/c1-25-21-12-10-20(11-13-21)22(18-6-2-16(14-23)3-7-18)19-8-4-17(15-24)5-9-19/h2-13,22H
InChIKeyCGZFEZBTXKGYQU-UHFFFAOYSA-N
XLogP5.16
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.37
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-isocyanophenyl)benzonitrile
CID 22899905
CID 59711145
CID 59711145
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023
4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
CID 150609775
2-(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 58954381
[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite
CID 22894511
4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
CID 21178522
6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 58478021
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile (CID 59853175) is 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile is [C-]#[N+]c1ccc(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile?
The InChIKey is CGZFEZBTXKGYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3/c1-25-21-12-10-20(11-13-21)22(18-6-2-16(14-23)3-7-18)19-8-4-17(15-24)5-9-19/h2-13,22H.
What are the key properties of 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile?
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile has a molecular weight of 319.37 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile is sourced from PubChem (CID 59853175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).