6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene

C28H26F4 — CID 139847298

IUPAC6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCCCCc1ccc(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)cc1
InChIInChI=1S/C28H26F4/c1-2-3-4-18-7-11-21(12-8-18)22-13-9-19(10-14-22)5-6-20-15-23-17-25(30)27(31)28(32)26(23)24(29)16-20/h7-8,11-12,15-17,19,22H,2-4,9-10,13-14H2,1H3
InChIKeyWBIQUPHJTMQXJE-UHFFFAOYSA-N
MW438.51 g/mol
LogP8.06
Rot. Bonds4

About 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene

6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 139847298) has the molecular formula C28H26F4 and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
PubChem CID139847298
Molecular FormulaC28H26F4
Molecular Weight438.51 g/mol
Exact Mass438.20
IUPAC Name6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCCCCc1ccc(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)cc1
InChIInChI=1S/C28H26F4/c1-2-3-4-18-7-11-21(12-8-18)22-13-9-19(10-14-22)5-6-20-15-23-17-25(30)27(31)28(32)26(23)24(29)16-20/h7-8,11-12,15-17,19,22H,2-4,9-10,13-14H2,1H3
InChIKeyWBIQUPHJTMQXJE-UHFFFAOYSA-N
XLogP8.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847124
6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139846733
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
CID 19984920
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The IUPAC name of 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene (CID 139847298) is 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The canonical SMILES for 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene is CCCCc1ccc(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)cc1.
What is the InChIKey of 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The InChIKey is WBIQUPHJTMQXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4/c1-2-3-4-18-7-11-21(12-8-18)22-13-9-19(10-14-22)5-6-20-15-23-17-25(30)27(31)28(32)26(23)24(29)16-20/h7-8,11-12,15-17,19,22H,2-4,9-10,13-14H2,1H3.
What are the key properties of 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 438.51 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 139847298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).