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

C24H28N6 — CID 123395344

IUPAC2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile
SMILESCC1(C)CC(C(C#N)C#N)=C/C(=N\CC/N=C2\C=C(C(C#N)C#N)CC(C)(C)C2)C1
InChIInChI=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/h7-8,19-20H,5-6,9-12H2,1-4H3/b29-21+,30-22+
InChIKeyXRBLCHSPVQTOOI-VFIVCBTMSA-N
MW400.53 g/mol
LogP4.69
Rot. Bonds5

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

2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile (PubChem CID 123395344) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile.

Molecular Properties

Compound Name2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile
PubChem CID123395344
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile
SMILESCC1(C)CC(C(C#N)C#N)=C/C(=N\CC/N=C2\C=C(C(C#N)C#N)CC(C)(C)C2)C1
InChIInChI=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/h7-8,19-20H,5-6,9-12H2,1-4H3/b29-21+,30-22+
InChIKeyXRBLCHSPVQTOOI-VFIVCBTMSA-N
XLogP4.69
TPSA119.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91556387
2-[3-(2-Ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]propanedinitrile
CID 123137506
2-[3-(Cyclohepta-1,3,6-trien-1-ylmethylimino)-5,5-dimethylcyclohexen-1-yl]propanenitrile
CID 123520407
2-(5,5-Dimethyl-3-prop-2-enyliminocyclohexen-1-yl)propanedinitrile
CID 123601282
2-(5,5-Dimethyl-3-methyliminocyclohexen-1-yl)propanedinitrile
CID 123621744
3-(4-Ethyliminocyclohex-2-en-1-yl)propanenitrile
CID 11104631
2,3,5-Trimethyl-6-(4-prop-1-en-2-ylcyclohexen-1-yl)-2,3-dihydropyrazine
CID 173388349

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile?
The IUPAC name of 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile (CID 123395344) is 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile.
What is the SMILES notation for 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile?
The canonical SMILES for 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile is CC1(C)CC(C(C#N)C#N)=C/C(=N\CC/N=C2\C=C(C(C#N)C#N)CC(C)(C)C2)C1.
What is the InChIKey of 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile?
The InChIKey is XRBLCHSPVQTOOI-VFIVCBTMSA-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/h7-8,19-20H,5-6,9-12H2,1-4H3/b29-21+,30-22+.
What are the key properties of 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile?
2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile has a molecular weight of 400.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[3-(dicyanomethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]ethylimino]-5,5-dimethylcyclohexen-1-yl]propanedinitrile is sourced from PubChem (CID 123395344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).