3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile

C40H34N4 — CID 91501383

About 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile

3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 91501383) has the molecular formula C40H34N4 and a molecular weight of 570.74 g/mol. Its IUPAC name is 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile
• PubChem CID: 91501383
• Molecular Formula: C40H34N4
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.28
• IUPAC Name: 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile
• SMILES: CN(C)c1ccc(-c2cc(C=C(C#N)c3ccccc3)c(-c3ccc(N(C)C)cc3)cc2C=C(C#N)c2ccccc2)cc1
• InChI: InChI=1S/C40H34N4/c1-43(2)37-19-15-31(16-20-37)39-25-34(24-36(28-42)30-13-9-6-10-14-30)40(32-17-21-38(22-18-32)44(3)4)26-33(39)23-35(27-41)29-11-7-5-8-12-29/h5-26H,1-4H3
• InChIKey: NQDQAFHLKSGFCG-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile?

The IUPAC name of 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile (CID 91501383) is 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile.

What is the SMILES notation for 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile?

The canonical SMILES for 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile is CN(C)c1ccc(-c2cc(C=C(C#N)c3ccccc3)c(-c3ccc(N(C)C)cc3)cc2C=C(C#N)c2ccccc2)cc1.

What is the InChIKey of 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile?

The InChIKey is NQDQAFHLKSGFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4/c1-43(2)37-19-15-31(16-20-37)39-25-34(24-36(28-42)30-13-9-6-10-14-30)40(32-17-21-38(22-18-32)44(3)4)26-33(39)23-35(27-41)29-11-7-5-8-12-29/h5-26H,1-4H3.

What are the key properties of 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile?

3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 570.74 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 91501383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).