(6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile

C30H34F9N5 — CID 167061587

IUPAC(6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(\C#N)C(F)(F)F)CC(C)(C)C2)=C(C#N)C(=C(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C30H34F9N5/c1-26(2)11-18(22(17-42)28(31,32)33)20(15-40)23(13-26)43-9-7-5-6-8-10-44-24-14-27(3,4)12-19(21(24)16-41)25(29(34,35)36)30(37,38)39/h43-44H,5-14H2,1-4H3/b22-18+
InChIKeyOQNFPQFICVLUKI-RELWKKBWSA-N
MW635.62 g/mol
LogP8.73
Rot. Bonds9

About (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile

(6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 167061587) has the molecular formula C30H34F9N5 and a molecular weight of 635.62 g/mol. Its IUPAC name is (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
PubChem CID167061587
Molecular FormulaC30H34F9N5
Molecular Weight635.62 g/mol
Exact Mass635.27
IUPAC Name(6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(\C#N)C(F)(F)F)CC(C)(C)C2)=C(C#N)C(=C(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C30H34F9N5/c1-26(2)11-18(22(17-42)28(31,32)33)20(15-40)23(13-26)43-9-7-5-6-8-10-44-24-14-27(3,4)12-19(21(24)16-41)25(29(34,35)36)30(37,38)39/h43-44H,5-14H2,1-4H3/b22-18+
InChIKeyOQNFPQFICVLUKI-RELWKKBWSA-N
XLogP8.73
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.62
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile (CID 167061587) is (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile is CC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(\C#N)C(F)(F)F)CC(C)(C)C2)=C(C#N)C(=C(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The InChIKey is OQNFPQFICVLUKI-RELWKKBWSA-N. The full InChI is InChI=1S/C30H34F9N5/c1-26(2)11-18(22(17-42)28(31,32)33)20(15-40)23(13-26)43-9-7-5-6-8-10-44-24-14-27(3,4)12-19(21(24)16-41)25(29(34,35)36)30(37,38)39/h43-44H,5-14H2,1-4H3/b22-18+.
What are the key properties of (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
(6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile has a molecular weight of 635.62 g/mol, XLogP of 8.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[6-[[2-cyano-3-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,2-trifluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 167061587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).