1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane

C91H138F36 — CID 173399136

IUPAC1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H39F9.C23H35F9.C22H33F9.C21H31F9/c1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-17-22(26,27)23(28,29)24(30,31)25(32,33)34;1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-15-20(24,25)21(26,27)22(28,29)23(30,31)32;1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19(23,24)20(25,26)21(27,28)22(29,30)31;1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18(22,23)19(24,25)20(26,27)21(28,29)30/h18-21H,2-17H2,1H3;16-19H,2-15H2,1H3;15-18H,2-14H2,1H3;14-17H,2-13H2,1H3
InChIKeyNKMYWUJCNJHDAS-UHFFFAOYSA-N
MW1916.03 g/mol
LogP37.32
Rot. Bonds39

About 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane

1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 173399136) has the molecular formula C91H138F36 and a molecular weight of 1916.03 g/mol. Its IUPAC name is 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane
PubChem CID173399136
Molecular FormulaC91H138F36
Molecular Weight1916.03 g/mol
Exact Mass1915.02
IUPAC Name1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H39F9.C23H35F9.C22H33F9.C21H31F9/c1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-17-22(26,27)23(28,29)24(30,31)25(32,33)34;1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-15-20(24,25)21(26,27)22(28,29)23(30,31)32;1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19(23,24)20(25,26)21(27,28)22(29,30)31;1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18(22,23)19(24,25)20(26,27)21(28,29)30/h18-21H,2-17H2,1H3;16-19H,2-15H2,1H3;15-18H,2-14H2,1H3;14-17H,2-13H2,1H3
InChIKeyNKMYWUJCNJHDAS-UHFFFAOYSA-N
XLogP37.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001916.03
LogP ≤ 537.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane with MolForge

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Related Compounds

1-butyl-4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)cyclohexyl]cyclohexane
CID 18964463
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57322732
1-pentyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57002742
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-octylcyclohexyl)cyclohexane
CID 54536291
1-[4-(3-fluoropropyl)cyclohexyl]-4-(4-heptylcyclohexyl)cyclohexane
CID 54105459
4,4,5,5,6,6,7,7,8,8,8-undecafluorooctylcyclopropane
CID 171489426
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane (CID 173399136) is 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane is CCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.CCCCCCCC1CCC(C2CCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is NKMYWUJCNJHDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F9.C23H35F9.C22H33F9.C21H31F9/c1-2-3-4-5-6-7-18-8-12-20(13-9-18)21-14-10-19(11-15-21)16-17-22(26,27)23(28,29)24(30,31)25(32,33)34;1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-15-20(24,25)21(26,27)22(28,29)23(30,31)32;1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19(23,24)20(25,26)21(27,28)22(29,30)31;1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18(22,23)19(24,25)20(26,27)21(28,29)30/h18-21H,2-17H2,1H3;16-19H,2-15H2,1H3;15-18H,2-14H2,1H3;14-17H,2-13H2,1H3.
What are the key properties of 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane?
1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 1916.03 g/mol, XLogP of 37.32, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-heptyl-4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)cyclohexyl]cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-pentylcyclohexyl)cyclohexane;1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 173399136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).