5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile

C32H21N3 — CID 159867701

IUPAC5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
SMILES[C-]#[N+]c1cccc2c(C#N)cc(/C=C\c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12
InChIInChI=1S/C32H21N3/c1-34-32-14-8-13-30-26(23-33)21-25(22-31(30)32)16-15-24-17-19-29(20-18-24)35(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-22H/b16-15-
InChIKeyBSWAJWYPMXHIKH-NXVVXOECSA-N
MW447.54 g/mol
LogP8.90
Rot. Bonds5

About 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile

5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile (PubChem CID 159867701) has the molecular formula C32H21N3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
PubChem CID159867701
Molecular FormulaC32H21N3
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Name5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
SMILES[C-]#[N+]c1cccc2c(C#N)cc(/C=C\c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12
InChIInChI=1S/C32H21N3/c1-34-32-14-8-13-30-26(23-33)21-25(22-31(30)32)16-15-24-17-19-29(20-18-24)35(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-22H/b16-15-
InChIKeyBSWAJWYPMXHIKH-NXVVXOECSA-N
XLogP8.90
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
CID 89242616
5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile
CID 59055950
5-isocyano-7-[(Z)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]-3-[(Z)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 59962869
5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59055958
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 74010446
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 22089651

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile?
The IUPAC name of 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile (CID 159867701) is 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile?
The canonical SMILES for 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile is [C-]#[N+]c1cccc2c(C#N)cc(/C=C\c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc12.
What is the InChIKey of 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile?
The InChIKey is BSWAJWYPMXHIKH-NXVVXOECSA-N. The full InChI is InChI=1S/C32H21N3/c1-34-32-14-8-13-30-26(23-33)21-25(22-31(30)32)16-15-24-17-19-29(20-18-24)35(27-9-4-2-5-10-27)28-11-6-3-7-12-28/h2-22H/b16-15-.
What are the key properties of 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile?
5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 159867701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).