pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride

C115H155F5O5S5 — CID 173376017

IUPACpentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride
SMILESCCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C23H30OS.5FH/c5*1-2-3-4-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-24-22-13-15-23(25)16-14-22;;;;;/h5*7-8,11-16,18,20,25H,2-6,9-10,17H2,1H3;5*1H
InChIKeyUNXCMVYVNUAYCW-UHFFFAOYSA-N
MW1872.82 g/mol
LogP35.85
Rot. Bonds35

About pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride

pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride (PubChem CID 173376017) has the molecular formula C115H155F5O5S5 and a molecular weight of 1872.82 g/mol. Its IUPAC name is pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride
PubChem CID173376017
Molecular FormulaC115H155F5O5S5
Molecular Weight1872.82 g/mol
Exact Mass1871.04
IUPAC Namepentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride
SMILESCCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.F.F.F.F.F
InChIInChI=1S/5C23H30OS.5FH/c5*1-2-3-4-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-24-22-13-15-23(25)16-14-22;;;;;/h5*7-8,11-16,18,20,25H,2-6,9-10,17H2,1H3;5*1H
InChIKeyUNXCMVYVNUAYCW-UHFFFAOYSA-N
XLogP35.85
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001872.82
LogP ≤ 535.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-4-[[4-(4-pentylcyclohexyl)phenyl]methoxy]benzene
CID 54111085
pentakis(4-(4-butylcyclohexyl)benzenethiol);pentahydrofluoride
CID 173376062
4-[[4-(4-butylcyclohexyl)phenoxy]methyl]-1,2-difluorobenzene
CID 67799683
1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 19021199
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
CID 88523413
1,2-difluoro-4-[[4-(4-pentylcyclohexyl)phenoxy]methyl]benzene
CID 67797912
pentafluoro-[4-[[4-(4-propylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
CID 88523486
1-phenylmethoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 58660419
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride (CID 173376017) is pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride is CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.CCCCC1CCC(c2ccc(COc3ccc(S)cc3)cc2)CC1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride?
The InChIKey is UNXCMVYVNUAYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/5C23H30OS.5FH/c5*1-2-3-4-18-5-9-20(10-6-18)21-11-7-19(8-12-21)17-24-22-13-15-23(25)16-14-22;;;;;/h5*7-8,11-16,18,20,25H,2-6,9-10,17H2,1H3;5*1H.
What are the key properties of pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride?
pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride has a molecular weight of 1872.82 g/mol, XLogP of 35.85, 35 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[[4-(4-butylcyclohexyl)phenyl]methoxy]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).