10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile

C41H27N3 — CID 20801884

About 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile

10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile (PubChem CID 20801884) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile.

Molecular Properties

• Compound Name: 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
• PubChem CID: 20801884
• Molecular Formula: C41H27N3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.22
• IUPAC Name: 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile
• SMILES: [C-]#[N+]c1c2ccccc2c(C#N)c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4cccc5ccccc45)cc3)cc12
• InChI: InChI=1S/C41H27N3/c1-28-14-21-32(22-15-28)44(40-13-7-9-31-8-3-4-10-34(31)40)33-23-18-29(19-24-33)16-17-30-20-25-36-38(26-30)41(43-2)37-12-6-5-11-35(37)39(36)27-42/h3-26H,1H3/b17-16+
• InChIKey: AAMIBZSWLGZBDN-WUKNDPDISA-N
• XLogP: 11.52
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?

The IUPAC name of 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile (CID 20801884) is 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile.

What is the SMILES notation for 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?

The canonical SMILES for 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile is [C-]#[N+]c1c2ccccc2c(C#N)c2ccc(/C=C/c3ccc(N(c4ccc(C)cc4)c4cccc5ccccc45)cc3)cc12.

What is the InChIKey of 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?

The InChIKey is AAMIBZSWLGZBDN-WUKNDPDISA-N. The full InChI is InChI=1S/C41H27N3/c1-28-14-21-32(22-15-28)44(40-13-7-9-31-8-3-4-10-34(31)40)33-23-18-29(19-24-33)16-17-30-20-25-36-38(26-30)41(43-2)37-12-6-5-11-35(37)39(36)27-42/h3-26H,1H3/b17-16+.

What are the key properties of 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile?

10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile has a molecular weight of 561.69 g/mol, XLogP of 11.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-isocyano-3-[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]anthracene-9-carbonitrile is sourced from PubChem (CID 20801884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).