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

C85H125F5O5S5 — CID 173376236

IUPACpentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
SMILESCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F
InChIInChI=1S/5C17H24OS.5FH/c5*1-2-13-18-17-10-7-16(8-11-17,9-12-17)14-3-5-15(19)6-4-14;;;;;/h5*3-6,19H,2,7-13H2,1H3;5*1H
InChIKeyOGRHRYQYWIWQDY-UHFFFAOYSA-N
MW1482.25 g/mol
LogP24.49
Rot. Bonds20

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

pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride (PubChem CID 173376236) has the molecular formula C85H125F5O5S5 and a molecular weight of 1482.25 g/mol. Its IUPAC name is pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
PubChem CID173376236
Molecular FormulaC85H125F5O5S5
Molecular Weight1482.25 g/mol
Exact Mass1480.81
IUPAC Namepentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
SMILESCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F
InChIInChI=1S/5C17H24OS.5FH/c5*1-2-13-18-17-10-7-16(8-11-17,9-12-17)14-3-5-15(19)6-4-14;;;;;/h5*3-6,19H,2,7-13H2,1H3;5*1H
InChIKeyOGRHRYQYWIWQDY-UHFFFAOYSA-N
XLogP24.49
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001482.25
LogP ≤ 524.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride (CID 173376236) is pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride is CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F.
What is the InChIKey of pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The InChIKey is OGRHRYQYWIWQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/5C17H24OS.5FH/c5*1-2-13-18-17-10-7-16(8-11-17,9-12-17)14-3-5-15(19)6-4-14;;;;;/h5*3-6,19H,2,7-13H2,1H3;5*1H.
What are the key properties of pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride has a molecular weight of 1482.25 g/mol, XLogP of 24.49, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-(4-propoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).