pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride

C110H175F5O5S5 — CID 173376212

IUPACpentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
SMILESCCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F
InChIInChI=1S/5C22H34OS.5FH/c5*1-2-3-4-5-6-7-18-23-22-15-12-21(13-16-22,14-17-22)19-8-10-20(24)11-9-19;;;;;/h5*8-11,24H,2-7,12-18H2,1H3;5*1H
InChIKeyWYLJDDDJHYUSMN-UHFFFAOYSA-N
MW1832.93 g/mol
LogP34.25
Rot. Bonds45

About pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride

pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride (PubChem CID 173376212) has the molecular formula C110H175F5O5S5 and a molecular weight of 1832.93 g/mol. Its IUPAC name is pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
PubChem CID173376212
Molecular FormulaC110H175F5O5S5
Molecular Weight1832.93 g/mol
Exact Mass1831.20
IUPAC Namepentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
SMILESCCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F
InChIInChI=1S/5C22H34OS.5FH/c5*1-2-3-4-5-6-7-18-23-22-15-12-21(13-16-22,14-17-22)19-8-10-20(24)11-9-19;;;;;/h5*8-11,24H,2-7,12-18H2,1H3;5*1H
InChIKeyWYLJDDDJHYUSMN-UHFFFAOYSA-N
XLogP34.25
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001832.93
LogP ≤ 534.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Pentafluoro-[4-(4-hexoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993081
Pentafluoro-[4-(4-pentoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 19993333
[4-(4-Ethoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 53681604
Pentafluoro-[4-(4-octoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 53771225
[4-(4-Butoxy-1-bicyclo[2.2.2]octanyl)phenyl]-pentafluoro-lambda6-sulfane
CID 54037175
Pentafluoro-[4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 54218059
Pentafluoro-[4-(4-propoxy-1-bicyclo[2.2.2]octanyl)phenyl]-lambda6-sulfane
CID 54495353
Pentakis(4-[2-(4-heptoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376071
Pentakis(4-[2-(4-hexoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376076
Pentakis(4-[2-(4-ethoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376089
Pentakis(4-[2-(4-ethoxycyclohexyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376140
Pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376159

Frequently Asked Questions

What is the IUPAC name of pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride (CID 173376212) is pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride is CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F.
What is the InChIKey of pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The InChIKey is WYLJDDDJHYUSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H34OS.5FH/c5*1-2-3-4-5-6-7-18-23-22-15-12-21(13-16-22,14-17-22)19-8-10-20(24)11-9-19;;;;;/h5*8-11,24H,2-7,12-18H2,1H3;5*1H.
What are the key properties of pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride has a molecular weight of 1832.93 g/mol, XLogP of 34.25, 45 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-(4-octoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).