2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene

C60H96O6 — CID 86225228

IUPAC2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
SMILESCCCCCCCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C60H96O6/c1-7-13-19-25-26-27-28-29-30-36-42-66-60-48-54-52-46-58(64-40-34-23-17-11-5)56(62-38-32-21-15-9-3)44-50(52)49-43-55(61-37-31-20-14-8-2)57(63-39-33-22-16-10-4)45-51(49)53(54)47-59(60)65-41-35-24-18-12-6/h43-48H,7-42H2,1-6H3
InChIKeyLNPQSKSBUGQZLJ-UHFFFAOYSA-N
MW913.42 g/mol
LogP19.24
Rot. Bonds42

About 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene

2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene (PubChem CID 86225228) has the molecular formula C60H96O6 and a molecular weight of 913.42 g/mol. Its IUPAC name is 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene.

Molecular Properties

Compound Name2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
PubChem CID86225228
Molecular FormulaC60H96O6
Molecular Weight913.42 g/mol
Exact Mass912.72
IUPAC Name2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
SMILESCCCCCCCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C60H96O6/c1-7-13-19-25-26-27-28-29-30-36-42-66-60-48-54-52-46-58(64-40-34-23-17-11-5)56(62-38-32-21-15-9-3)44-50(52)49-43-55(61-37-31-20-14-8-2)57(63-39-33-22-16-10-4)45-51(49)53(54)47-59(60)65-41-35-24-18-12-6/h43-48H,7-42H2,1-6H3
InChIKeyLNPQSKSBUGQZLJ-UHFFFAOYSA-N
XLogP19.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.42
LogP ≤ 519.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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
2,3-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
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
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 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene?
The IUPAC name of 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene (CID 86225228) is 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene.
What is the SMILES notation for 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene?
The canonical SMILES for 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene is CCCCCCCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene?
The InChIKey is LNPQSKSBUGQZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96O6/c1-7-13-19-25-26-27-28-29-30-36-42-66-60-48-54-52-46-58(64-40-34-23-17-11-5)56(62-38-32-21-15-9-3)44-50(52)49-43-55(61-37-31-20-14-8-2)57(63-39-33-22-16-10-4)45-51(49)53(54)47-59(60)65-41-35-24-18-12-6/h43-48H,7-42H2,1-6H3.
What are the key properties of 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene?
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene has a molecular weight of 913.42 g/mol, XLogP of 19.24, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene is sourced from PubChem (CID 86225228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).