6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol

C54H84O6S — CID 102078492

IUPAC6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCS)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C54H84O6S/c1-6-11-16-23-30-55-49-37-43-44-38-50(56-31-24-17-12-7-2)52(58-33-26-19-14-9-4)40-46(44)48-42-54(60-35-28-21-22-29-36-61)53(59-34-27-20-15-10-5)41-47(48)45(43)39-51(49)57-32-25-18-13-8-3/h37-42,61H,6-36H2,1-5H3
InChIKeyCLTUUKAEAUHEMB-UHFFFAOYSA-N
MW861.33 g/mol
LogP16.81
Rot. Bonds37

About 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol

6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol (PubChem CID 102078492) has the molecular formula C54H84O6S and a molecular weight of 861.33 g/mol. Its IUPAC name is 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol.

Molecular Properties

Compound Name6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
PubChem CID102078492
Molecular FormulaC54H84O6S
Molecular Weight861.33 g/mol
Exact Mass860.60
IUPAC Name6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCS)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C54H84O6S/c1-6-11-16-23-30-55-49-37-43-44-38-50(56-31-24-17-12-7-2)52(58-33-26-19-14-9-4)40-46(44)48-42-54(60-35-28-21-22-29-36-61)53(59-34-27-20-15-10-5)41-47(48)45(43)39-51(49)57-32-25-18-13-8-3/h37-42,61H,6-36H2,1-5H3
InChIKeyCLTUUKAEAUHEMB-UHFFFAOYSA-N
XLogP16.81
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.33
LogP ≤ 516.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene
CID 101403410

Frequently Asked Questions

What is the IUPAC name of 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol?
The IUPAC name of 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol (CID 102078492) is 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol.
What is the SMILES notation for 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol?
The canonical SMILES for 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCS)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol?
The InChIKey is CLTUUKAEAUHEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84O6S/c1-6-11-16-23-30-55-49-37-43-44-38-50(56-31-24-17-12-7-2)52(58-33-26-19-14-9-4)40-46(44)48-42-54(60-35-28-21-22-29-36-61)53(59-34-27-20-15-10-5)41-47(48)45(43)39-51(49)57-32-25-18-13-8-3/h37-42,61H,6-36H2,1-5H3.
What are the key properties of 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol?
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol has a molecular weight of 861.33 g/mol, XLogP of 16.81, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol is sourced from PubChem (CID 102078492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).