10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile

C46H33N3 — CID 152931875

About 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile

10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile (PubChem CID 152931875) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile.

Molecular Properties

• Compound Name: 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
• PubChem CID: 152931875
• Molecular Formula: C46H33N3
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.27
• IUPAC Name: 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile
• SMILES: [C-]#[N+]c1c2ccc(/C=C\c3ccc(C)cc3)cc2c(C#N)c2ccc(/C=C\c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc12
• InChI: InChI=1S/C46H33N3/c1-32-9-13-34(14-10-32)15-17-36-22-28-42-43(29-36)45(31-47)41-27-21-37(30-44(41)46(42)48-3)18-16-35-19-25-40(26-20-35)49(38-7-5-4-6-8-38)39-23-11-33(2)12-24-39/h4-30H,1-2H3/b17-15-,18-16-
• InChIKey: ULCXYZMFGFKICE-IQRFGFHNSA-N
• XLogP: 12.84
• TPSA: 31.39 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	12.84
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-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile?

The IUPAC name of 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile (CID 152931875) is 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile.

What is the SMILES notation for 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile?

The canonical SMILES for 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile is [C-]#[N+]c1c2ccc(/C=C\c3ccc(C)cc3)cc2c(C#N)c2ccc(/C=C\c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc12.

What is the InChIKey of 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile?

The InChIKey is ULCXYZMFGFKICE-IQRFGFHNSA-N. The full InChI is InChI=1S/C46H33N3/c1-32-9-13-34(14-10-32)15-17-36-22-28-42-43(29-36)45(31-47)41-27-21-37(30-44(41)46(42)48-3)18-16-35-19-25-40(26-20-35)49(38-7-5-4-6-8-38)39-23-11-33(2)12-24-39/h4-30H,1-2H3/b17-15-,18-16-.

What are the key properties of 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile?

10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile has a molecular weight of 627.79 g/mol, XLogP of 12.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-isocyano-6-[(Z)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9-carbonitrile is sourced from PubChem (CID 152931875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).