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

C30H28F6 — CID 139847124

IUPAC6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCCCCCCc1cc(F)c(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)c(F)c1
InChIInChI=1S/C30H28F6/c1-2-3-4-5-6-19-14-23(31)27(24(32)15-19)21-11-9-18(10-12-21)7-8-20-13-22-17-26(34)29(35)30(36)28(22)25(33)16-20/h13-18,21H,2-6,9-12H2,1H3
InChIKeyMPRDIIOCHSCHGQ-UHFFFAOYSA-N
MW502.54 g/mol
LogP9.12
Rot. Bonds6

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

6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 139847124) has the molecular formula C30H28F6 and a molecular weight of 502.54 g/mol. Its IUPAC name is 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
PubChem CID139847124
Molecular FormulaC30H28F6
Molecular Weight502.54 g/mol
Exact Mass502.21
IUPAC Name6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCCCCCCc1cc(F)c(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)c(F)c1
InChIInChI=1S/C30H28F6/c1-2-3-4-5-6-19-14-23(31)27(24(32)15-19)21-11-9-18(10-12-21)7-8-20-13-22-17-26(34)29(35)30(36)28(22)25(33)16-20/h13-18,21H,2-6,9-12H2,1H3
InChIKeyMPRDIIOCHSCHGQ-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847298
6-[2-[4-(4-ethyl-2-fluorophenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139846733
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139847060
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
6-[2-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847325
2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 173348223
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
CID 19984644
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]naphthalene
CID 139847308
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
6-(4-butyl-2,6-difluorophenyl)-1,2,3,8-tetrafluoronaphthalene
CID 139847349
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The IUPAC name of 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene (CID 139847124) is 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The canonical SMILES for 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene is CCCCCCc1cc(F)c(C2CCC(C#Cc3cc(F)c4c(F)c(F)c(F)cc4c3)CC2)c(F)c1.
What is the InChIKey of 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
The InChIKey is MPRDIIOCHSCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6/c1-2-3-4-5-6-19-14-23(31)27(24(32)15-19)21-11-9-18(10-12-21)7-8-20-13-22-17-26(34)29(35)30(36)28(22)25(33)16-20/h13-18,21H,2-6,9-12H2,1H3.
What are the key properties of 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene?
6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 502.54 g/mol, XLogP of 9.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 139847124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).