8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol

C56H88O7 — CID 141224322

IUPAC8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCO)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C56H88O7/c1-6-11-16-26-33-58-51-39-45-46-40-52(59-34-27-17-12-7-2)54(61-36-29-19-14-9-4)42-48(46)50-44-56(63-38-31-24-22-21-23-25-32-57)55(62-37-30-20-15-10-5)43-49(50)47(45)41-53(51)60-35-28-18-13-8-3/h39-44,57H,6-38H2,1-5H3
InChIKeyTXJHFURQHUZSHW-UHFFFAOYSA-N
MW873.31 g/mol
LogP16.65
Rot. Bonds39

About 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol

8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol (PubChem CID 141224322) has the molecular formula C56H88O7 and a molecular weight of 873.31 g/mol. Its IUPAC name is 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol.

Molecular Properties

Compound Name8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
PubChem CID141224322
Molecular FormulaC56H88O7
Molecular Weight873.31 g/mol
Exact Mass872.65
IUPAC Name8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCO)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C56H88O7/c1-6-11-16-26-33-58-51-39-45-46-40-52(59-34-27-17-12-7-2)54(61-36-29-19-14-9-4)42-48(46)50-44-56(63-38-31-24-22-21-23-25-32-57)55(62-37-30-20-15-10-5)43-49(50)47(45)41-53(51)60-35-28-18-13-8-3/h39-44,57H,6-38H2,1-5H3
InChIKeyTXJHFURQHUZSHW-UHFFFAOYSA-N
XLogP16.65
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.31
LogP ≤ 516.65
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'}

Analyze 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol 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

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
10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol
CID 101376411
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
3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329

Frequently Asked Questions

What is the IUPAC name of 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol?
The IUPAC name of 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol (CID 141224322) is 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol.
What is the SMILES notation for 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol?
The canonical SMILES for 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCCO)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol?
The InChIKey is TXJHFURQHUZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H88O7/c1-6-11-16-26-33-58-51-39-45-46-40-52(59-34-27-17-12-7-2)54(61-36-29-19-14-9-4)42-48(46)50-44-56(63-38-31-24-22-21-23-25-32-57)55(62-37-30-20-15-10-5)43-49(50)47(45)41-53(51)60-35-28-18-13-8-3/h39-44,57H,6-38H2,1-5H3.
What are the key properties of 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol?
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol has a molecular weight of 873.31 g/mol, XLogP of 16.65, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol is sourced from PubChem (CID 141224322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).