4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile

C56H36N4 — CID 140926325

About 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile

4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile (PubChem CID 140926325) has the molecular formula C56H36N4 and a molecular weight of 764.93 g/mol. Its IUPAC name is 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile
• PubChem CID: 140926325
• Molecular Formula: C56H36N4
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.29
• IUPAC Name: 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc3ccccc3c2)c2ccc3cc(/C=C/c4ccc5cc(N(c6ccc(C#N)cc6)c6ccc7ccccc7c6)ccc5c4)ccc3c2)cc1
• InChI: InChI=1S/C56H36N4/c1-58-50-22-30-52(31-23-50)60(54-27-19-43-7-3-5-9-45(43)35-54)56-29-21-47-33-40(13-17-49(47)37-56)11-10-39-12-16-48-36-55(28-20-46(48)32-39)59(51-24-14-41(38-57)15-25-51)53-26-18-42-6-2-4-8-44(42)34-53/h2-37H/b11-10+
• InChIKey: OBZHNEAPORMNLY-ZHACJKMWSA-N
• XLogP: 15.83
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile?

The IUPAC name of 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile (CID 140926325) is 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile.

What is the SMILES notation for 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile?

The canonical SMILES for 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile is [C-]#[N+]c1ccc(N(c2ccc3ccccc3c2)c2ccc3cc(/C=C/c4ccc5cc(N(c6ccc(C#N)cc6)c6ccc7ccccc7c6)ccc5c4)ccc3c2)cc1.

What is the InChIKey of 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile?

The InChIKey is OBZHNEAPORMNLY-ZHACJKMWSA-N. The full InChI is InChI=1S/C56H36N4/c1-58-50-22-30-52(31-23-50)60(54-27-19-43-7-3-5-9-45(43)35-54)56-29-21-47-33-40(13-17-49(47)37-56)11-10-39-12-16-48-36-55(28-20-46(48)32-39)59(51-24-14-41(38-57)15-25-51)53-26-18-42-6-2-4-8-44(42)34-53/h2-37H/b11-10+.

What are the key properties of 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile?

4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile has a molecular weight of 764.93 g/mol, XLogP of 15.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(E)-2-[6-(4-isocyano-N-naphthalen-2-ylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-yl]-naphthalen-2-ylamino]benzonitrile is sourced from PubChem (CID 140926325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).