pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride

C100H135F5O5S5 — CID 173376407

IUPACpentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.F.F.F.F.F
InChIInChI=1S/5C20H26OS.5FH/c5*1-2-3-4-5-16-21-19-12-8-17(9-13-19)6-7-18-10-14-20(22)15-11-18;;;;;/h5*8-15,22H,2-7,16H2,1H3;5*1H
InChIKeyMNZQEDSFRMNIST-UHFFFAOYSA-N
MW1672.50 g/mol
LogP29.36
Rot. Bonds45

About pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride

pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride (PubChem CID 173376407) has the molecular formula C100H135F5O5S5 and a molecular weight of 1672.50 g/mol. Its IUPAC name is pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
PubChem CID173376407
Molecular FormulaC100H135F5O5S5
Molecular Weight1672.50 g/mol
Exact Mass1670.88
IUPAC Namepentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
SMILESCCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.F.F.F.F.F
InChIInChI=1S/5C20H26OS.5FH/c5*1-2-3-4-5-16-21-19-12-8-17(9-13-19)6-7-18-10-14-20(22)15-11-18;;;;;/h5*8-15,22H,2-7,16H2,1H3;5*1H
InChIKeyMNZQEDSFRMNIST-UHFFFAOYSA-N
XLogP29.36
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001672.50
LogP ≤ 529.36
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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Related Compounds

1-nonoxy-4-propylbenzene
CID 118632119
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
1-hexoxy-4-pentylbenzene
CID 54277450
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
1,4-dipentoxybenzene
CID 18314717
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
4-(4-heptylphenoxy)butan-1-amine
CID 164576429

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride (CID 173376407) is pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride is CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.CCCCCCOc1ccc(CCc2ccc(S)cc2)cc1.F.F.F.F.F.
What is the InChIKey of pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride?
The InChIKey is MNZQEDSFRMNIST-UHFFFAOYSA-N. The full InChI is InChI=1S/5C20H26OS.5FH/c5*1-2-3-4-5-16-21-19-12-8-17(9-13-19)6-7-18-10-14-20(22)15-11-18;;;;;/h5*8-15,22H,2-7,16H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride has a molecular weight of 1672.50 g/mol, XLogP of 29.36, 45 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).