2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C24H28N6 — CID 2323399

About 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 2323399) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
• PubChem CID: 2323399
• Molecular Formula: C24H28N6
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.24
• IUPAC Name: 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
• SMILES: CC1(C)CC(NCCNC2=CC(=C(C#N)C#N)CC(C)(C)C2)=CC(=C(C#N)C#N)C1
• InChI: InChI=1S/C24H28N6/c1-23(2)9-17(19(13-25)14-26)7-21(11-23)29-5-6-30-22-8-18(20(15-27)16-28)10-24(3,4)12-22/h7-8,29-30H,5-6,9-12H2,1-4H3
• InChIKey: YCZGYMNMRDKEOE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 119.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?

The IUPAC name of 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 2323399) is 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(NCCNC2=CC(=C(C#N)C#N)CC(C)(C)C2)=CC(=C(C#N)C#N)C1.

What is the InChIKey of 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?

The InChIKey is YCZGYMNMRDKEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c1-23(2)9-17(19(13-25)14-26)7-21(11-23)29-5-6-30-22-8-18(20(15-27)16-28)10-24(3,4)12-22/h7-8,29-30H,5-6,9-12H2,1-4H3.

What are the key properties of 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?

2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 400.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 2323399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).