(6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile

C39H34F27N5 — CID 167061588

About (6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 167061588) has the molecular formula C39H34F27N5 and a molecular weight of 1085.68 g/mol. Its IUPAC name is (6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile
• PubChem CID: 167061588
• Molecular Formula: C39H34F27N5
• Molecular Weight: 1085.68 g/mol
• Exact Mass: 1085.24
• IUPAC Name: (6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile
• SMILES: 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(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
• InChI: InChI=1S/C39H34F27N5/c1-26(2)11-18(22(17-69)28(40,41)31(46,47)34(52,53)37(58,59)60)20(15-67)23(13-26)70-9-7-5-6-8-10-71-24-14-27(3,4)12-19(21(24)16-68)25(29(42,43)32(48,49)35(54,55)38(61,62)63)30(44,45)33(50,51)36(56,57)39(64,65)66/h70-71H,5-14H2,1-4H3/b22-18+
• InChIKey: WJSAUYLZBUWDFL-RELWKKBWSA-N
• XLogP: 14.44
• TPSA: 95.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.68
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-1-yl]amino]hexylamino]-6-(1-cyano-2,2,3,3,4,4,5,5,5-nonafluoropentylidene)-4,4-dimethylcyclohexene-1-carbonitrile (CID 167061588) is (6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.

What is the InChIKey of (6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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 WJSAUYLZBUWDFL-RELWKKBWSA-N. The full InChI is InChI=1S/C39H34F27N5/c1-26(2)11-18(22(17-69)28(40,41)31(46,47)34(52,53)37(58,59)60)20(15-67)23(13-26)70-9-7-5-6-8-10-71-24-14-27(3,4)12-19(21(24)16-68)25(29(42,43)32(48,49)35(54,55)38(61,62)63)30(44,45)33(50,51)36(56,57)39(64,65)66/h70-71H,5-14H2,1-4H3/b22-18+.

What are the key properties of (6E)-2-[6-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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-[[2-cyano-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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 1085.68 g/mol, XLogP of 14.44, 18 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-5,5-dimethyl-3-(1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-ylidene)cyclohexen-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 167061588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).