4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile

C60H46N4O2 — CID 74010439

About 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile

4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile (PubChem CID 74010439) has the molecular formula C60H46N4O2 and a molecular weight of 855.05 g/mol. Its IUPAC name is 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile
• PubChem CID: 74010439
• Molecular Formula: C60H46N4O2
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.36
• IUPAC Name: 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile
• SMILES: [C-]#[N+]c1cc(C=Cc2ccc(N(c3ccc(OC)cc3)c3ccc(C)c4ccccc34)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccc(OC)cc2)c2ccc(C)c3ccccc23)cc1
• InChI: InChI=1S/C60H46N4O2/c1-41-14-36-59(56-12-8-6-10-54(41)56)63(50-28-32-52(65-4)33-29-50)48-24-18-43(19-25-48)16-22-45-39-58(62-3)46(38-47(45)40-61)23-17-44-20-26-49(27-21-44)64(51-30-34-53(66-5)35-31-51)60-37-15-42(2)55-11-7-9-13-57(55)60/h6-39H,1-2,4-5H3
• InChIKey: LYNMZKSWFGUEAZ-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile?

The IUPAC name of 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile (CID 74010439) is 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile.

What is the SMILES notation for 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile?

The canonical SMILES for 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile is [C-]#[N+]c1cc(C=Cc2ccc(N(c3ccc(OC)cc3)c3ccc(C)c4ccccc34)cc2)c(C#N)cc1C=Cc1ccc(N(c2ccc(OC)cc2)c2ccc(C)c3ccccc23)cc1.

What is the InChIKey of 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile?

The InChIKey is LYNMZKSWFGUEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N4O2/c1-41-14-36-59(56-12-8-6-10-54(41)56)63(50-28-32-52(65-4)33-29-50)48-24-18-43(19-25-48)16-22-45-39-58(62-3)46(38-47(45)40-61)23-17-44-20-26-49(27-21-44)64(51-30-34-53(66-5)35-31-51)60-37-15-42(2)55-11-7-9-13-57(55)60/h6-39H,1-2,4-5H3.

What are the key properties of 4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile?

4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile has a molecular weight of 855.05 g/mol, XLogP of 16.33, 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-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 74010439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).