2,3,6,7,10,11-hexapropoxytriphenylene

C36H48O6 — CID 15531608

IUPAC2,3,6,7,10,11-hexapropoxytriphenylene
SMILESCCCOc1cc2c3cc(OCCC)c(OCCC)cc3c3cc(OCCC)c(OCCC)cc3c2cc1OCCC
InChIInChI=1S/C36H48O6/c1-7-13-37-31-19-25-26(20-32(31)38-14-8-2)28-22-34(40-16-10-4)36(42-18-12-6)24-30(28)29-23-35(41-17-11-5)33(21-27(25)29)39-15-9-3/h19-24H,7-18H2,1-6H3
InChIKeyDNYKDFPRHVZFDT-UHFFFAOYSA-N
MW576.77 g/mol
LogP9.88
Rot. Bonds18

About 2,3,6,7,10,11-hexapropoxytriphenylene

2,3,6,7,10,11-hexapropoxytriphenylene (PubChem CID 15531608) has the molecular formula C36H48O6 and a molecular weight of 576.77 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexapropoxytriphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexapropoxytriphenylene
PubChem CID15531608
Molecular FormulaC36H48O6
Molecular Weight576.77 g/mol
Exact Mass576.35
IUPAC Name2,3,6,7,10,11-hexapropoxytriphenylene
SMILESCCCOc1cc2c3cc(OCCC)c(OCCC)cc3c3cc(OCCC)c(OCCC)cc3c2cc1OCCC
InChIInChI=1S/C36H48O6/c1-7-13-37-31-19-25-26(20-32(31)38-14-8-2)28-22-34(40-16-10-4)36(42-18-12-6)24-30(28)29-23-35(41-17-11-5)33(21-27(25)29)39-15-9-3/h19-24H,7-18H2,1-6H3
InChIKeyDNYKDFPRHVZFDT-UHFFFAOYSA-N
XLogP9.88
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
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
2,3,6,7-tetrapropoxyanthracene
CID 102343273
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
1,2,3,4,5-pentapropoxybenzene
CID 91365553
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
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

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexapropoxytriphenylene?
The IUPAC name of 2,3,6,7,10,11-hexapropoxytriphenylene (CID 15531608) is 2,3,6,7,10,11-hexapropoxytriphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexapropoxytriphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexapropoxytriphenylene is CCCOc1cc2c3cc(OCCC)c(OCCC)cc3c3cc(OCCC)c(OCCC)cc3c2cc1OCCC.
What is the InChIKey of 2,3,6,7,10,11-hexapropoxytriphenylene?
The InChIKey is DNYKDFPRHVZFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O6/c1-7-13-37-31-19-25-26(20-32(31)38-14-8-2)28-22-34(40-16-10-4)36(42-18-12-6)24-30(28)29-23-35(41-17-11-5)33(21-27(25)29)39-15-9-3/h19-24H,7-18H2,1-6H3.
What are the key properties of 2,3,6,7,10,11-hexapropoxytriphenylene?
2,3,6,7,10,11-hexapropoxytriphenylene has a molecular weight of 576.77 g/mol, XLogP of 9.88, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexapropoxytriphenylene is sourced from PubChem (CID 15531608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).