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

C58H42N4O2 — CID 74010438

IUPAC4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C=Cc2ccc(N(c3ccc(OC)cc3)c3cccc4ccccc34)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccc(OC)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C58H42N4O2/c1-60-56-39-45(24-18-41-20-26-48(27-21-41)61(50-30-34-52(63-2)35-31-50)57-16-8-12-43-10-4-6-14-54(43)57)47(40-59)38-46(56)25-19-42-22-28-49(29-23-42)62(51-32-36-53(64-3)37-33-51)58-17-9-13-44-11-5-7-15-55(44)58/h4-39H,2-3H3
InChIKeyGEEVHNFRBAIMAV-UHFFFAOYSA-N
MW827.00 g/mol
LogP15.71
Rot. Bonds12

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

4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile (PubChem CID 74010438) has the molecular formula C58H42N4O2 and a molecular weight of 827.00 g/mol. Its IUPAC name is 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
PubChem CID74010438
Molecular FormulaC58H42N4O2
Molecular Weight827.00 g/mol
Exact Mass826.33
IUPAC Name4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1cc(C=Cc2ccc(N(c3ccc(OC)cc3)c3cccc4ccccc34)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccc(OC)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C58H42N4O2/c1-60-56-39-45(24-18-41-20-26-48(27-21-41)61(50-30-34-52(63-2)35-31-50)57-16-8-12-43-10-4-6-14-54(43)57)47(40-59)38-46(56)25-19-42-22-28-49(29-23-42)62(51-32-36-53(64-3)37-33-51)58-17-9-13-44-11-5-7-15-55(44)58/h4-39H,2-3H3
InChIKeyGEEVHNFRBAIMAV-UHFFFAOYSA-N
XLogP15.71
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
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[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 22973921
2,6-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372318
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 18338876
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
2,6-bis[(E)-2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
CID 23576507
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[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 74010446
1-N,3-N,5-N-tris(4-methoxyphenyl)-1-N,3-N,5-N-trinaphthalen-1-ylbenzene-1,3,5-triamine
CID 59907395

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile (CID 74010438) is 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile is [C-]#[N+]c1cc(C=Cc2ccc(N(c3ccc(OC)cc3)c3cccc4ccccc34)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccc(OC)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile?
The InChIKey is GEEVHNFRBAIMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4O2/c1-60-56-39-45(24-18-41-20-26-48(27-21-41)61(50-30-34-52(63-2)35-31-50)57-16-8-12-43-10-4-6-14-54(43)57)47(40-59)38-46(56)25-19-42-22-28-49(29-23-42)62(51-32-36-53(64-3)37-33-51)58-17-9-13-44-11-5-7-15-55(44)58/h4-39H,2-3H3.
What are the key properties of 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile?
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile has a molecular weight of 827.00 g/mol, XLogP of 15.71, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 74010438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).