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

C56H44N4O — CID 59962869

IUPAC5-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
SMILES[C-]#[N+]c1cc(/C=C\c2ccc(N(c3ccc(C)cc3)c3ccc(OC)cc3)cc2)cc2c(C#N)cc(/C=C\c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc12
InChIInChI=1S/C56H44N4O/c1-39-6-20-47(21-7-39)59(48-22-8-40(2)9-23-48)50-26-16-42(17-27-50)12-14-44-34-46(38-57)54-35-45(37-56(58-4)55(54)36-44)15-13-43-18-28-51(29-19-43)60(49-24-10-41(3)11-25-49)52-30-32-53(61-5)33-31-52/h6-37H,1-3,5H3/b14-12-,15-13-
InChIKeyLYLOZNYKHCKGAV-DZDAAMPGSA-N
MW788.99 g/mol
LogP15.48
Rot. Bonds11

About 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

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 (PubChem CID 59962869) has the molecular formula C56H44N4O and a molecular weight of 788.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID59962869
Molecular FormulaC56H44N4O
Molecular Weight788.99 g/mol
Exact Mass788.35
IUPAC Name5-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
SMILES[C-]#[N+]c1cc(/C=C\c2ccc(N(c3ccc(C)cc3)c3ccc(OC)cc3)cc2)cc2c(C#N)cc(/C=C\c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc12
InChIInChI=1S/C56H44N4O/c1-39-6-20-47(21-7-39)59(48-22-8-40(2)9-23-48)50-26-16-42(17-27-50)12-14-44-34-46(38-57)54-35-45(37-56(58-4)55(54)36-44)15-13-43-18-28-51(29-19-43)60(49-24-10-41(3)11-25-49)52-30-32-53(61-5)33-31-52/h6-37H,1-3,5H3/b14-12-,15-13-
InChIKeyLYLOZNYKHCKGAV-DZDAAMPGSA-N
XLogP15.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 159867701
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile
CID 74010439
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 74010438
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile
CID 59055950
10-isocyano-2,6-bis[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576513
5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338881
4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 22973921
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
N-[4-[(Z)-2-[6-[(Z)-2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]anthracen-2-yl]ethenyl]phenyl]-4-methyl-N-phenylaniline
CID 59905387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(/C=C\c2ccc(N(c3ccc(C)cc3)c3ccc(OC)cc3)cc2)cc2c(C#N)cc(/C=C\c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc12.
What is the InChIKey of 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?
The InChIKey is LYLOZNYKHCKGAV-DZDAAMPGSA-N. The full InChI is InChI=1S/C56H44N4O/c1-39-6-20-47(21-7-39)59(48-22-8-40(2)9-23-48)50-26-16-42(17-27-50)12-14-44-34-46(38-57)54-35-45(37-56(58-4)55(54)36-44)15-13-43-18-28-51(29-19-43)60(49-24-10-41(3)11-25-49)52-30-32-53(61-5)33-31-52/h6-37H,1-3,5H3/b14-12-,15-13-.
What are the key properties of 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?
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 has a molecular weight of 788.99 g/mol, XLogP of 15.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59962869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).