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

C36H34F18N6 — CID 167061589

IUPAC(6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(\C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)C2)=C(C#N)/C(=C(\C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C36H34F18N6/c1-27(2)11-19(23(17-57)29(37,38)31(41,42)33(45,46)35(49,50)51)21(15-55)25(13-27)59-9-7-5-6-8-10-60-26-14-28(3,4)12-20(22(26)16-56)24(18-58)30(39,40)32(43,44)34(47,48)36(52,53)54/h59-60H,5-14H2,1-4H3/b23-19+,24-20+
InChIKeyFRXCHFIYXKPYBV-BLVCXSLXSA-N
MW892.67 g/mol
LogP11.50
Rot. Bonds15

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

(6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 167061589) has the molecular formula C36H34F18N6 and a molecular weight of 892.67 g/mol. Its IUPAC name is (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile
PubChem CID167061589
Molecular FormulaC36H34F18N6
Molecular Weight892.67 g/mol
Exact Mass892.26
IUPAC Name(6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile
SMILESCC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(\C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)C2)=C(C#N)/C(=C(\C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C36H34F18N6/c1-27(2)11-19(23(17-57)29(37,38)31(41,42)33(45,46)35(49,50)51)21(15-55)25(13-27)59-9-7-5-6-8-10-60-26-14-28(3,4)12-20(22(26)16-56)24(18-58)30(39,40)32(43,44)34(47,48)36(52,53)54/h59-60H,5-14H2,1-4H3/b23-19+,24-20+
InChIKeyFRXCHFIYXKPYBV-BLVCXSLXSA-N
XLogP11.50
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.67
LogP ≤ 511.50
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile (CID 167061589) is (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile is CC1(C)CC(NCCCCCCNC2=C(C#N)/C(=C(\C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(C)(C)C2)=C(C#N)/C(=C(\C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The InChIKey is FRXCHFIYXKPYBV-BLVCXSLXSA-N. The full InChI is InChI=1S/C36H34F18N6/c1-27(2)11-19(23(17-57)29(37,38)31(41,42)33(45,46)35(49,50)51)21(15-55)25(13-27)59-9-7-5-6-8-10-60-26-14-28(3,4)12-20(22(26)16-56)24(18-58)30(39,40)32(43,44)34(47,48)36(52,53)54/h59-60H,5-14H2,1-4H3/b23-19+,24-20+.
What are the key properties of (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
(6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile has a molecular weight of 892.67 g/mol, XLogP of 11.50, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[6-[[(3E)-2-cyano-3-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-5,5-dimethylcyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 167061589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).