2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C33H36N4O — CID 123214753

About 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 123214753) has the molecular formula C33H36N4O and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 123214753
• Molecular Formula: C33H36N4O
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.29
• IUPAC Name: 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CCN(CC)c1ccc(C=CC2=CC(=CC=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C33H36N4O/c1-7-37(8-2)28-16-14-24(15-17-28)12-13-26-18-25(19-32(3,4)20-26)10-9-11-30-29(23-36)31(27(21-34)22-35)38-33(30,5)6/h9-18H,7-8,19-20H2,1-6H3
• InChIKey: BMOJYXKGARHDKN-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 83.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 123214753) is 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCN(CC)c1ccc(C=CC2=CC(=CC=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C)CC(C)(C)C2)cc1.

What is the InChIKey of 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is BMOJYXKGARHDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O/c1-7-37(8-2)28-16-14-24(15-17-28)12-13-26-18-25(19-32(3,4)20-26)10-9-11-30-29(23-36)31(27(21-34)22-35)38-33(30,5)6/h9-18H,7-8,19-20H2,1-6H3.

What are the key properties of 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 504.68 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 123214753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).