3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile

C19H11N3 — CID 168821689

IUPAC3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C19H11N3/c1-21-18-11-14(13-20)7-8-17(18)19-12-16(9-10-22-19)15-5-3-2-4-6-15/h2-12H
InChIKeyOTSDGMRTCSULGX-UHFFFAOYSA-N
MW281.32 g/mol
LogP4.84
Rot. Bonds2

About 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile

3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile (PubChem CID 168821689) has the molecular formula C19H11N3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile
PubChem CID168821689
Molecular FormulaC19H11N3
Molecular Weight281.32 g/mol
Exact Mass281.10
IUPAC Name3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C19H11N3/c1-21-18-11-14(13-20)7-8-17(18)19-12-16(9-10-22-19)15-5-3-2-4-6-15/h2-12H
InChIKeyOTSDGMRTCSULGX-UHFFFAOYSA-N
XLogP4.84
TPSA41.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-isocyano-4-(3-phenyl-2-pyridinyl)benzonitrile
CID 168822050
4-isocyano-3-(5-phenyl-2-pyridinyl)benzonitrile
CID 168822091
2,4-diphenyl-6-[4-(4-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile;bis(4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile);4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile;2-[4-[4-(2-isocyanophenyl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 160525789
osmium(2+);bis(4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine)
CID 159449942
9,9-dimethyl-7-[4-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]-2-pyridinyl]fluorene-2-carbonitrile
CID 170371664
4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
CID 168821657
3-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile;4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzonitrile;3-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;2-[4-[5-(2-isocyanophenyl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162237222
4-isocyano-5-(4-methyl-5-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
CID 168821648
4-[4-[3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[4-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;4-[2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-4-yl]benzonitrile;4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;4-[4-phenyl-6-[4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 162069097
bis(2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazine);2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(2-isocyanophenyl)-4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;3-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile;4-[4-phenyl-6-[4-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 158956556
2-[7-(4-isocyano-2-pyridinyl)-9,9-diphenylfluoren-2-yl]pyridine-4-carbonitrile
CID 140769533
2-[2-[3-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]-5-[2-[2-(4-phenylphenyl)-4-(4-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
CID 165149669

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile?
The IUPAC name of 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile (CID 168821689) is 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile?
The canonical SMILES for 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile?
The InChIKey is OTSDGMRTCSULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3/c1-21-18-11-14(13-20)7-8-17(18)19-12-16(9-10-22-19)15-5-3-2-4-6-15/h2-12H.
What are the key properties of 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile?
3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile has a molecular weight of 281.32 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-4-(4-phenyl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 168821689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).