2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C57H51N7 — CID 102145224

About 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 102145224) has the molecular formula C57H51N7 and a molecular weight of 834.08 g/mol. Its IUPAC name is 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
• PubChem CID: 102145224
• Molecular Formula: C57H51N7
• Molecular Weight: 834.08 g/mol
• Exact Mass: 833.42
• IUPAC Name: 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
• SMILES: CC1(C)CC(/C=C/c2ccc(N(c3ccc(/C=C/C4=CC(=C(C#N)C#N)CC(C)(C)C4)cc3)c3ccc(/C=C/C4=CC(=C(C#N)C#N)CC(C)(C)C4)cc3)cc2)=CC(=C(C#N)C#N)C1
• InChI: InChI=1S/C57H51N7/c1-55(2)28-43(25-46(31-55)49(34-58)35-59)10-7-40-13-19-52(20-14-40)64(53-21-15-41(16-22-53)8-11-44-26-47(50(36-60)37-61)32-56(3,4)29-44)54-23-17-42(18-24-54)9-12-45-27-48(51(38-62)39-63)33-57(5,6)30-45/h7-27H,28-33H2,1-6H3/b10-7+,11-8+,12-9+
• InChIKey: PYFYTQJZLTZEFF-SRDSWEMOSA-N
• XLogP: 14.47
• TPSA: 145.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.08
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?

The IUPAC name of 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 102145224) is 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/c2ccc(N(c3ccc(/C=C/C4=CC(=C(C#N)C#N)CC(C)(C)C4)cc3)c3ccc(/C=C/C4=CC(=C(C#N)C#N)CC(C)(C)C4)cc3)cc2)=CC(=C(C#N)C#N)C1.

What is the InChIKey of 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?

The InChIKey is PYFYTQJZLTZEFF-SRDSWEMOSA-N. The full InChI is InChI=1S/C57H51N7/c1-55(2)28-43(25-46(31-55)49(34-58)35-59)10-7-40-13-19-52(20-14-40)64(53-21-15-41(16-22-53)8-11-44-26-47(50(36-60)37-61)32-56(3,4)29-44)54-23-17-42(18-24-54)9-12-45-27-48(51(38-62)39-63)33-57(5,6)30-45/h7-27H,28-33H2,1-6H3/b10-7+,11-8+,12-9+.

What are the key properties of 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?

2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 834.08 g/mol, XLogP of 14.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-[4-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-[(E)-2-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 102145224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).