5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile

C34H25N3O — CID 59751569

IUPAC5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile
SMILES[C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C)ccc12
InChIInChI=1S/C34H25N3O/c1-24-9-21-32-31(33(24)23-35)22-14-26(34(32)36-2)13-10-25-11-15-28(16-12-25)37(27-7-5-4-6-8-27)29-17-19-30(38-3)20-18-29/h4-22H,1,3H3
InChIKeyJHYLDWCSXUFLRP-UHFFFAOYSA-N
MW491.59 g/mol
LogP9.22
Rot. Bonds6

About 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile

5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile (PubChem CID 59751569) has the molecular formula C34H25N3O and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile.

Molecular Properties

Compound Name5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile
PubChem CID59751569
Molecular FormulaC34H25N3O
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Name5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile
SMILES[C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C)ccc12
InChIInChI=1S/C34H25N3O/c1-24-9-21-32-31(33(24)23-35)22-14-26(34(32)36-2)13-10-25-11-15-28(16-12-25)37(27-7-5-4-6-8-27)29-17-19-30(38-3)20-18-29/h4-22H,1,3H3
InChIKeyJHYLDWCSXUFLRP-UHFFFAOYSA-N
XLogP9.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338881
2,6-bis[(E)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
CID 11297254
N-[4-[2-[1,5-diisocyano-6-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
CID 59060442
2-[2-[4-(N-[4-(hydroxymethyl)phenyl]anilino)phenyl]ethenyl]-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
CID 77422928
10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
CID 152931875
2-[diethoxy(phosphoroso)methyl]-6-(diethoxyphosphorylmethyl)naphthalene-1,5-dicarbonitrile;5-isocyano-2,6-bis[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile;methane;4-(N-(4-methoxyphenyl)anilino)benzaldehyde
CID 159292682
N-(4-methoxyphenyl)-N-phenyl-4-[(E)-2-(2,4,5-trimethylphenyl)ethenyl]aniline
CID 14766504
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile
CID 74010439
10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576513
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338876
6-[diethoxy(phosphoroso)methyl]-2-(diethoxyphosphorylmethyl)-5-isocyanonaphthalene-1-carbonitrile;5-isocyano-2,6-bis[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile;methane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)benzaldehyde
CID 159775210
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile?
The IUPAC name of 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile (CID 59751569) is 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile.
What is the SMILES notation for 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile?
The canonical SMILES for 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile is [C-]#[N+]c1c(C=Cc2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(C)ccc12.
What is the InChIKey of 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile?
The InChIKey is JHYLDWCSXUFLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O/c1-24-9-21-32-31(33(24)23-35)22-14-26(34(32)36-2)13-10-25-11-15-28(16-12-25)37(27-7-5-4-6-8-27)29-17-19-30(38-3)20-18-29/h4-22H,1,3H3.
What are the key properties of 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile?
5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile has a molecular weight of 491.59 g/mol, XLogP of 9.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-6-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-2-methylnaphthalene-1-carbonitrile is sourced from PubChem (CID 59751569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).