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

C90H135F5O5S5 — CID 173376265

IUPACpentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
SMILESCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F
InChIInChI=1S/5C18H26OS.5FH/c5*1-2-3-14-19-18-11-8-17(9-12-18,10-13-18)15-4-6-16(20)7-5-15;;;;;/h5*4-7,20H,2-3,8-14H2,1H3;5*1H
InChIKeyLDQRESWFKUDKQT-UHFFFAOYSA-N
MW1552.39 g/mol
LogP26.44
Rot. Bonds25

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

pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride (PubChem CID 173376265) has the molecular formula C90H135F5O5S5 and a molecular weight of 1552.39 g/mol. Its IUPAC name is pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
PubChem CID173376265
Molecular FormulaC90H135F5O5S5
Molecular Weight1552.39 g/mol
Exact Mass1550.88
IUPAC Namepentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
SMILESCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F
InChIInChI=1S/5C18H26OS.5FH/c5*1-2-3-14-19-18-11-8-17(9-12-18,10-13-18)15-4-6-16(20)7-5-15;;;;;/h5*4-7,20H,2-3,8-14H2,1H3;5*1H
InChIKeyLDQRESWFKUDKQT-UHFFFAOYSA-N
XLogP26.44
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001552.39
LogP ≤ 526.44
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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Frequently Asked Questions

What is the IUPAC name of pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride (CID 173376265) is pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride is CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F.
What is the InChIKey of pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The InChIKey is LDQRESWFKUDKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H26OS.5FH/c5*1-2-3-14-19-18-11-8-17(9-12-18,10-13-18)15-4-6-16(20)7-5-15;;;;;/h5*4-7,20H,2-3,8-14H2,1H3;5*1H.
What are the key properties of pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride has a molecular weight of 1552.39 g/mol, XLogP of 26.44, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-(4-butoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).