3,6,7,10-tetrapentoxytriphenylene-2,11-diol

C38H52O6 — CID 10031566

IUPAC3,6,7,10-tetrapentoxytriphenylene-2,11-diol
SMILESCCCCCOc1cc2c(cc1O)c1cc(O)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21
InChIInChI=1S/C38H52O6/c1-5-9-13-17-41-35-23-29-27(21-33(35)39)28-22-34(40)36(42-18-14-10-6-2)24-30(28)32-26-38(44-20-16-12-8-4)37(25-31(29)32)43-19-15-11-7-3/h21-26,39-40H,5-20H2,1-4H3
InChIKeyXKKVVMBWMQVDAG-UHFFFAOYSA-N
MW604.83 g/mol
LogP10.83
Rot. Bonds20

About 3,6,7,10-tetrapentoxytriphenylene-2,11-diol

3,6,7,10-tetrapentoxytriphenylene-2,11-diol (PubChem CID 10031566) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is 3,6,7,10-tetrapentoxytriphenylene-2,11-diol.

Molecular Properties

Compound Name3,6,7,10-tetrapentoxytriphenylene-2,11-diol
PubChem CID10031566
Molecular FormulaC38H52O6
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Name3,6,7,10-tetrapentoxytriphenylene-2,11-diol
SMILESCCCCCOc1cc2c(cc1O)c1cc(O)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21
InChIInChI=1S/C38H52O6/c1-5-9-13-17-41-35-23-29-27(21-33(35)39)28-22-34(40)36(42-18-14-10-6-2)24-30(28)32-26-38(44-20-16-12-8-4)37(25-31(29)32)43-19-15-11-7-3/h21-26,39-40H,5-20H2,1-4H3
InChIKeyXKKVVMBWMQVDAG-UHFFFAOYSA-N
XLogP10.83
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 510.83
H-Bond Donors ≤ 52
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

acetic acid;3,6,7,10,11-pentapentoxytriphenylen-2-ol
CID 71318088
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
3,6,10-tripentoxy-7-tri(propan-2-yl)silyloxytriphenylene-2,11-diol
CID 10327305
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329

Frequently Asked Questions

What is the IUPAC name of 3,6,7,10-tetrapentoxytriphenylene-2,11-diol?
The IUPAC name of 3,6,7,10-tetrapentoxytriphenylene-2,11-diol (CID 10031566) is 3,6,7,10-tetrapentoxytriphenylene-2,11-diol.
What is the SMILES notation for 3,6,7,10-tetrapentoxytriphenylene-2,11-diol?
The canonical SMILES for 3,6,7,10-tetrapentoxytriphenylene-2,11-diol is CCCCCOc1cc2c(cc1O)c1cc(O)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCC)cc21.
What is the InChIKey of 3,6,7,10-tetrapentoxytriphenylene-2,11-diol?
The InChIKey is XKKVVMBWMQVDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O6/c1-5-9-13-17-41-35-23-29-27(21-33(35)39)28-22-34(40)36(42-18-14-10-6-2)24-30(28)32-26-38(44-20-16-12-8-4)37(25-31(29)32)43-19-15-11-7-3/h21-26,39-40H,5-20H2,1-4H3.
What are the key properties of 3,6,7,10-tetrapentoxytriphenylene-2,11-diol?
3,6,7,10-tetrapentoxytriphenylene-2,11-diol has a molecular weight of 604.83 g/mol, XLogP of 10.83, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,10-tetrapentoxytriphenylene-2,11-diol is sourced from PubChem (CID 10031566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).