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

C105H165F5O5S5 — CID 173376192

IUPACpentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
SMILESCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F
InChIInChI=1S/5C21H32OS.5FH/c5*1-2-3-4-5-6-17-22-21-14-11-20(12-15-21,13-16-21)18-7-9-19(23)10-8-18;;;;;/h5*7-10,23H,2-6,11-17H2,1H3;5*1H
InChIKeyBQBWWXUNISFDNL-UHFFFAOYSA-N
MW1762.79 g/mol
LogP32.30
Rot. Bonds40

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

pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride (PubChem CID 173376192) has the molecular formula C105H165F5O5S5 and a molecular weight of 1762.79 g/mol. Its IUPAC name is pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
PubChem CID173376192
Molecular FormulaC105H165F5O5S5
Molecular Weight1762.79 g/mol
Exact Mass1761.12
IUPAC Namepentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride
SMILESCCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F
InChIInChI=1S/5C21H32OS.5FH/c5*1-2-3-4-5-6-17-22-21-14-11-20(12-15-21,13-16-21)18-7-9-19(23)10-8-18;;;;;/h5*7-10,23H,2-6,11-17H2,1H3;5*1H
InChIKeyBQBWWXUNISFDNL-UHFFFAOYSA-N
XLogP32.30
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds40
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001762.79
LogP ≤ 532.30
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-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride (CID 173376192) is pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride is CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.CCCCCCCOC12CCC(c3ccc(S)cc3)(CC1)CC2.F.F.F.F.F.
What is the InChIKey of pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
The InChIKey is BQBWWXUNISFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H32OS.5FH/c5*1-2-3-4-5-6-17-22-21-14-11-20(12-15-21,13-16-21)18-7-9-19(23)10-8-18;;;;;/h5*7-10,23H,2-6,11-17H2,1H3;5*1H.
What are the key properties of pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride?
pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride has a molecular weight of 1762.79 g/mol, XLogP of 32.30, 40 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-(4-heptoxy-1-bicyclo[2.2.2]octanyl)benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).