5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile

C56H44N4O4 — CID 18338881

About 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile

5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile (PubChem CID 18338881) has the molecular formula C56H44N4O4 and a molecular weight of 836.99 g/mol. Its IUPAC name is 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
• PubChem CID: 18338881
• Molecular Formula: C56H44N4O4
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.34
• IUPAC Name: 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
• SMILES: [C-]#[N+]c1c(/C=C/c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)ccc12
• InChI: InChI=1S/C56H44N4O4/c1-58-56-42(13-7-40-10-18-44(19-11-40)60(47-24-32-51(63-4)33-25-47)48-26-34-52(64-5)35-27-48)15-36-53-54(56)37-14-41(55(53)38-57)12-6-39-8-16-43(17-9-39)59(45-20-28-49(61-2)29-21-45)46-22-30-50(62-3)31-23-46/h6-37H,2-5H3/b12-6+,13-7+
• InChIKey: VPJDBKVQWOONHP-PWHKKFIBSA-N
• XLogP: 14.58
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile?

The IUPAC name of 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile (CID 18338881) is 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile.

What is the SMILES notation for 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile?

The canonical SMILES for 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile is [C-]#[N+]c1c(/C=C/c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc2c(C#N)c(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)ccc12.

What is the InChIKey of 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile?

The InChIKey is VPJDBKVQWOONHP-PWHKKFIBSA-N. The full InChI is InChI=1S/C56H44N4O4/c1-58-56-42(13-7-40-10-18-44(19-11-40)60(47-24-32-51(63-4)33-25-47)48-26-34-52(64-5)35-27-48)15-36-53-54(56)37-14-41(55(53)38-57)12-6-39-8-16-43(17-9-39)59(45-20-28-49(61-2)29-21-45)46-22-30-50(62-3)31-23-46/h6-37H,2-5H3/b12-6+,13-7+.

What are the key properties of 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile?

5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile has a molecular weight of 836.99 g/mol, XLogP of 14.58, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2,6-bis[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 18338881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).