1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene

C34H40F4 — CID 123660375

IUPAC1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3ccc(C4CCC(C(F)=CC(F)(F)F)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H40F4/c1-2-3-4-5-25-8-14-28(15-9-25)29-16-10-26(11-17-29)6-7-27-12-18-30(19-13-27)31-20-22-32(23-21-31)33(35)24-34(36,37)38/h10-13,16-19,24-25,28,31-32H,2-5,8-9,14-15,20-23H2,1H3
InChIKeyRMPQNJUSOMREJZ-UHFFFAOYSA-N
MW524.69 g/mol
LogP10.63
Rot. Bonds7

About 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene

1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene (PubChem CID 123660375) has the molecular formula C34H40F4 and a molecular weight of 524.69 g/mol. Its IUPAC name is 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
PubChem CID123660375
Molecular FormulaC34H40F4
Molecular Weight524.69 g/mol
Exact Mass524.31
IUPAC Name1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3ccc(C4CCC(C(F)=CC(F)(F)F)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H40F4/c1-2-3-4-5-25-8-14-28(15-9-25)29-16-10-26(11-17-29)6-7-27-12-18-30(19-13-27)31-20-22-32(23-21-31)33(35)24-34(36,37)38/h10-13,16-19,24-25,28,31-32H,2-5,8-9,14-15,20-23H2,1H3
InChIKeyRMPQNJUSOMREJZ-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentylcyclohexyl)-4-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 123873096
1-propyl-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene
CID 123274036
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
5-(4-pentylcyclohexyl)-2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]oxane
CID 123862596
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-[4-[3-fluoro-4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123698189

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene (CID 123660375) is 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene is CCCCCC1CCC(c2ccc(C#Cc3ccc(C4CCC(C(F)=CC(F)(F)F)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene?
The InChIKey is RMPQNJUSOMREJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4/c1-2-3-4-5-25-8-14-28(15-9-25)29-16-10-26(11-17-29)6-7-27-12-18-30(19-13-27)31-20-22-32(23-21-31)33(35)24-34(36,37)38/h10-13,16-19,24-25,28,31-32H,2-5,8-9,14-15,20-23H2,1H3.
What are the key properties of 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene?
1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene has a molecular weight of 524.69 g/mol, XLogP of 10.63, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylcyclohexyl)-4-[2-[4-[4-(1,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 123660375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).