4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile

C58H42N4 — CID 22973944

IUPAC4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(C)cc3)c3cccc4ccccc34)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccc(C)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C58H42N4/c1-41-18-30-50(31-19-41)61(57-16-8-12-45-10-4-6-14-54(45)57)52-34-24-43(25-35-52)22-28-47-39-56(60-3)48(38-49(47)40-59)29-23-44-26-36-53(37-27-44)62(51-32-20-42(2)21-33-51)58-17-9-13-46-11-5-7-15-55(46)58/h4-39H,1-2H3/b28-22+,29-23+
InChIKeyPNLFVCVHHPACTA-UFSUQUSASA-N
MW795.00 g/mol
LogP16.31
Rot. Bonds10

About 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile

4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile (PubChem CID 22973944) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
PubChem CID22973944
Molecular FormulaC58H42N4
Molecular Weight795.00 g/mol
Exact Mass794.34
IUPAC Name4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(C)cc3)c3cccc4ccccc34)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccc(C)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C58H42N4/c1-41-18-30-50(31-19-41)61(57-16-8-12-45-10-4-6-14-54(45)57)52-34-24-43(25-35-52)22-28-47-39-56(60-3)48(38-49(47)40-59)29-23-44-26-36-53(37-27-44)62(51-32-20-42(2)21-33-51)58-17-9-13-46-11-5-7-15-55(46)58/h4-39H,1-2H3/b28-22+,29-23+
InChIKeyPNLFVCVHHPACTA-UFSUQUSASA-N
XLogP16.31
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 516.31
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

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
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[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 20801884
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59055958
4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 22973921
2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 74010446
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]aniline
CID 58933310
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile
CID 59055950

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile (CID 22973944) is 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile is [C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(C)cc3)c3cccc4ccccc34)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccc(C)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile?
The InChIKey is PNLFVCVHHPACTA-UFSUQUSASA-N. The full InChI is InChI=1S/C58H42N4/c1-41-18-30-50(31-19-41)61(57-16-8-12-45-10-4-6-14-54(45)57)52-34-24-43(25-35-52)22-28-47-39-56(60-3)48(38-49(47)40-59)29-23-44-26-36-53(37-27-44)62(51-32-20-42(2)21-33-51)58-17-9-13-46-11-5-7-15-55(46)58/h4-39H,1-2H3/b28-22+,29-23+.
What are the key properties of 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile?
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile has a molecular weight of 795.00 g/mol, XLogP of 16.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 22973944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).