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

C105H125F5O5S5 — CID 173376409

IUPACpentakis(4-[2-(4-heptoxyphenyl)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/5C21H24OS.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*9-16,23H,2-6,17H2,1H3;5*1H
InChIKeyLFIHXNWVBFXHFW-UHFFFAOYSA-N
MW1722.47 g/mol
LogP29.38
Rot. Bonds35

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

pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride (PubChem CID 173376409) has the molecular formula C105H125F5O5S5 and a molecular weight of 1722.47 g/mol. Its IUPAC name is pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride.

Molecular Properties

Compound Namepentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
PubChem CID173376409
Molecular FormulaC105H125F5O5S5
Molecular Weight1722.47 g/mol
Exact Mass1720.81
IUPAC Namepentakis(4-[2-(4-heptoxyphenyl)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/5C21H24OS.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*9-16,23H,2-6,17H2,1H3;5*1H
InChIKeyLFIHXNWVBFXHFW-UHFFFAOYSA-N
XLogP29.38
TPSA46.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001722.47
LogP ≤ 529.38
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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Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
pentakis(4-[2-(4-hexoxyphenyl)ethyl]benzenethiol);pentahydrofluoride
CID 173376407
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride?
The IUPAC name of pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride (CID 173376409) is pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride.
What is the SMILES notation for pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride?
The canonical SMILES for pentakis(4-[2-(4-heptoxyphenyl)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-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride?
The InChIKey is LFIHXNWVBFXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H24OS.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*9-16,23H,2-6,17H2,1H3;5*1H.
What are the key properties of pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride?
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride has a molecular weight of 1722.47 g/mol, XLogP of 29.38, 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-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride is sourced from PubChem (CID 173376409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).