2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile

C30H34F6N6 — CID 167061714

IUPAC2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCCCCCCNC2=C(C(F)(F)F)C(=C(C#N)C#N)CC(C)(C)C2)=C(C(F)(F)F)C(=C(C#N)C#N)C1
InChIInChI=1S/C30H34F6N6/c1-27(2)11-21(19(15-37)16-38)25(29(31,32)33)23(13-27)41-9-7-5-6-8-10-42-24-14-28(3,4)12-22(20(17-39)18-40)26(24)30(34,35)36/h41-42H,5-14H2,1-4H3
InChIKeyMOGIVEDVLSYEKM-UHFFFAOYSA-N
MW592.63 g/mol
LogP7.69
Rot. Bonds9

About 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile

2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 167061714) has the molecular formula C30H34F6N6 and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID167061714
Molecular FormulaC30H34F6N6
Molecular Weight592.63 g/mol
Exact Mass592.27
IUPAC Name2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCCCCCCNC2=C(C(F)(F)F)C(=C(C#N)C#N)CC(C)(C)C2)=C(C(F)(F)F)C(=C(C#N)C#N)C1
InChIInChI=1S/C30H34F6N6/c1-27(2)11-21(19(15-37)16-38)25(29(31,32)33)23(13-27)41-9-7-5-6-8-10-42-24-14-28(3,4)12-22(20(17-39)18-40)26(24)30(34,35)36/h41-42H,5-14H2,1-4H3
InChIKeyMOGIVEDVLSYEKM-UHFFFAOYSA-N
XLogP7.69
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile (CID 167061714) is 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(NCCCCCCNC2=C(C(F)(F)F)C(=C(C#N)C#N)CC(C)(C)C2)=C(C(F)(F)F)C(=C(C#N)C#N)C1.
What is the InChIKey of 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is MOGIVEDVLSYEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N6/c1-27(2)11-21(19(15-37)16-38)25(29(31,32)33)23(13-27)41-9-7-5-6-8-10-42-24-14-28(3,4)12-22(20(17-39)18-40)26(24)30(34,35)36/h41-42H,5-14H2,1-4H3.
What are the key properties of 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 592.63 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[[3-(dicyanomethylidene)-5,5-dimethyl-2-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5,5-dimethyl-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 167061714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).