3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene

C36H43F3 — CID 134465180

IUPAC3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene
SMILESC=CCCC1CCC(c2cc3c(c(F)c2F)-c2c-3ccc(C3CCC(C4CCC(C=C)CC4)CC3)c2F)CC1
InChIInChI=1S/C36H43F3/c1-3-5-6-23-9-13-27(14-10-23)30-21-31-29-20-19-28(34(37)32(29)33(31)36(39)35(30)38)26-17-15-25(16-18-26)24-11-7-22(4-2)8-12-24/h3-4,19-27H,1-2,5-18H2
InChIKeySKZYJFPUOOHVRU-UHFFFAOYSA-N
MW532.73 g/mol
LogP11.26
Rot. Bonds7

About 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene

3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene (PubChem CID 134465180) has the molecular formula C36H43F3 and a molecular weight of 532.73 g/mol. Its IUPAC name is 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene.

Molecular Properties

Compound Name3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene
PubChem CID134465180
Molecular FormulaC36H43F3
Molecular Weight532.73 g/mol
Exact Mass532.33
IUPAC Name3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene
SMILESC=CCCC1CCC(c2cc3c(c(F)c2F)-c2c-3ccc(C3CCC(C4CCC(C=C)CC4)CC3)c2F)CC1
InChIInChI=1S/C36H43F3/c1-3-5-6-23-9-13-27(14-10-23)30-21-31-29-20-19-28(34(37)32(29)33(31)36(39)35(30)38)26-17-15-25(16-18-26)24-11-7-22(4-2)8-12-24/h3-4,19-27H,1-2,5-18H2
InChIKeySKZYJFPUOOHVRU-UHFFFAOYSA-N
XLogP11.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene with MolForge

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Related Compounds

6-(4-but-3-enylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol
CID 134473121
6-(4-ethenylcyclohexyl)-3,4,5-trifluorobiphenylen-2-ol
CID 134473213
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
4-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]cyclohexyl]cyclohexan-1-ol
CID 145235065
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
1-(4-but-3-enylcyclohexyl)-2,3-difluorobenzene
CID 134365637
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2,3-difluorobenzene
CID 67738474
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-fluoro-6-prop-2-enoxynaphthalene
CID 139860510
3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
CID 139863228
1-(4-but-3-enylcyclohexyl)-2,3-difluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 175686321

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene?
The IUPAC name of 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene (CID 134465180) is 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene.
What is the SMILES notation for 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene?
The canonical SMILES for 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene is C=CCCC1CCC(c2cc3c(c(F)c2F)-c2c-3ccc(C3CCC(C4CCC(C=C)CC4)CC3)c2F)CC1.
What is the InChIKey of 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene?
The InChIKey is SKZYJFPUOOHVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3/c1-3-5-6-23-9-13-27(14-10-23)30-21-31-29-20-19-28(34(37)32(29)33(31)36(39)35(30)38)26-17-15-25(16-18-26)24-11-7-22(4-2)8-12-24/h3-4,19-27H,1-2,5-18H2.
What are the key properties of 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene?
3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene has a molecular weight of 532.73 g/mol, XLogP of 11.26, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-enylcyclohexyl)-7-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2,8-trifluorobiphenylene is sourced from PubChem (CID 134465180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).