4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile

C42H30N4O2 — CID 11039418

About 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile

4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile (PubChem CID 11039418) has the molecular formula C42H30N4O2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
• PubChem CID: 11039418
• Molecular Formula: C42H30N4O2
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.24
• IUPAC Name: 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
• SMILES: COc1ccc(N(c2ccc(C#Cc3ccc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc3)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H30N4O2/c1-47-41-25-21-39(22-26-41)46(40-23-27-42(48-2)28-24-40)36-15-7-32(8-16-36)4-3-31-5-13-35(14-6-31)45(37-17-9-33(29-43)10-18-37)38-19-11-34(30-44)12-20-38/h5-28H,1-2H3
• InChIKey: HMWSYMANIRRUGT-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 72.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile?

The IUPAC name of 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile (CID 11039418) is 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile.

What is the SMILES notation for 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile?

The canonical SMILES for 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile is COc1ccc(N(c2ccc(C#Cc3ccc(N(c4ccc(C#N)cc4)c4ccc(C#N)cc4)cc3)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile?

The InChIKey is HMWSYMANIRRUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O2/c1-47-41-25-21-39(22-26-41)46(40-23-27-42(48-2)28-24-40)36-15-7-32(8-16-36)4-3-31-5-13-35(14-6-31)45(37-17-9-33(29-43)10-18-37)38-19-11-34(30-44)12-20-38/h5-28H,1-2H3.

What are the key properties of 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile?

4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile has a molecular weight of 622.73 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile is sourced from PubChem (CID 11039418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).