pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride

C105H155F5O5S5 — CID 173376159

IUPACpentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C21H30OS.5FH/c5*1-2-3-4-5-6-17-22-20-13-9-18(10-14-20)7-8-19-11-15-21(23)16-12-19;;;;;/h5*11-12,15-16,18,20,23H,2-6,9-10,13-14,17H2,1H3;5*1H
InChIKeyWYTYRWTUAZZGAM-UHFFFAOYSA-N
MW1752.71 g/mol
LogP30.13
Rot. Bonds35

About pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride

pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride (PubChem CID 173376159) has the molecular formula C105H155F5O5S5 and a molecular weight of 1752.71 g/mol. Its IUPAC name is pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
PubChem CID173376159
Molecular FormulaC105H155F5O5S5
Molecular Weight1752.71 g/mol
Exact Mass1751.04
IUPAC Namepentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C21H30OS.5FH/c5*1-2-3-4-5-6-17-22-20-13-9-18(10-14-20)7-8-19-11-15-21(23)16-12-19;;;;;/h5*11-12,15-16,18,20,23H,2-6,9-10,13-14,17H2,1H3;5*1H
InChIKeyWYTYRWTUAZZGAM-UHFFFAOYSA-N
XLogP30.13
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001752.71
LogP ≤ 530.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride (CID 173376159) is pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride is CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.CCCCCCCOC1CCC(C#Cc2ccc(S)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
The InChIKey is WYTYRWTUAZZGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H30OS.5FH/c5*1-2-3-4-5-6-17-22-20-13-9-18(10-14-20)7-8-19-11-15-21(23)16-12-19;;;;;/h5*11-12,15-16,18,20,23H,2-6,9-10,13-14,17H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride has a molecular weight of 1752.71 g/mol, XLogP of 30.13, 35 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-heptoxycyclohexyl)ethynyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).