1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene

C59H82F8O2 — CID 88624426

IUPAC1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCCCCCCC1CCC(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)CC1.CCCCCCCCC1CCC(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)CC1
InChIInChI=1S/C30H42F4O.C29H40F4O/c1-2-3-4-5-6-7-8-23-11-17-26(18-12-23)27-19-13-24(14-20-27)9-10-25-15-21-28(22-16-25)35-30(33,34)29(31)32;1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)34-29(32,33)28(30)31/h15-16,21-24,26-27,29H,2-8,11-14,17-20H2,1H3;14-15,20-23,25-26,28H,2-7,10-13,16-19H2,1H3
InChIKeyUPZIUVYBKFKHCI-UHFFFAOYSA-N
MW975.29 g/mol
LogP18.89
Rot. Bonds21

About 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene

1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 88624426) has the molecular formula C59H82F8O2 and a molecular weight of 975.29 g/mol. Its IUPAC name is 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID88624426
Molecular FormulaC59H82F8O2
Molecular Weight975.29 g/mol
Exact Mass974.62
IUPAC Name1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCCCCCCC1CCC(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)CC1.CCCCCCCCC1CCC(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)CC1
InChIInChI=1S/C30H42F4O.C29H40F4O/c1-2-3-4-5-6-7-8-23-11-17-26(18-12-23)27-19-13-24(14-20-27)9-10-25-15-21-28(22-16-25)35-30(33,34)29(31)32;1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)34-29(32,33)28(30)31/h15-16,21-24,26-27,29H,2-8,11-14,17-20H2,1H3;14-15,20-23,25-26,28H,2-7,10-13,16-19H2,1H3
InChIKeyUPZIUVYBKFKHCI-UHFFFAOYSA-N
XLogP18.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.29
LogP ≤ 518.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene with MolForge

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Related Compounds

1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810267
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-hexylbenzene
CID 19984313
1-butyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810301
1-ethoxy-4-[4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]benzene
CID 19984769
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 22080351
2-methyl-1-[2-(4-pentylcyclohexyl)ethynyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 102017850
1-(1,1,2,2,2-pentafluoroethyl)-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983999
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
4-[4-[2-(4-decylcyclohexyl)ethynyl]phenyl]benzonitrile
CID 19984362
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene (CID 88624426) is 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene is CCCCCCCC1CCC(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)CC1.CCCCCCCCC1CCC(C2CCC(C#Cc3ccc(OC(F)(F)C(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is UPZIUVYBKFKHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F4O.C29H40F4O/c1-2-3-4-5-6-7-8-23-11-17-26(18-12-23)27-19-13-24(14-20-27)9-10-25-15-21-28(22-16-25)35-30(33,34)29(31)32;1-2-3-4-5-6-7-22-10-16-25(17-11-22)26-18-12-23(13-19-26)8-9-24-14-20-27(21-15-24)34-29(32,33)28(30)31/h15-16,21-24,26-27,29H,2-8,11-14,17-20H2,1H3;14-15,20-23,25-26,28H,2-7,10-13,16-19H2,1H3.
What are the key properties of 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene?
1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 975.29 g/mol, XLogP of 18.89, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene;1-[2-[4-(4-octylcyclohexyl)cyclohexyl]ethynyl]-4-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 88624426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).