2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene

C42H60O6 — CID 101030004

IUPAC2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
SMILESCCCCCOc1cc2c(cc1OCCC)c1cc(OCCCCC)c(OCCC)cc1c1cc(OCCCCC)c(OCCC)cc21
InChIInChI=1S/C42H60O6/c1-7-13-16-22-46-40-28-34-31(25-37(40)43-19-10-4)35-29-41(47-23-17-14-8-2)39(45-21-12-6)27-33(35)36-30-42(48-24-18-15-9-3)38(26-32(34)36)44-20-11-5/h25-30H,7-24H2,1-6H3
InChIKeyCUOLFJFTGAFGII-UHFFFAOYSA-N
MW660.94 g/mol
LogP12.22
Rot. Bonds24

About 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene

2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene (PubChem CID 101030004) has the molecular formula C42H60O6 and a molecular weight of 660.94 g/mol. Its IUPAC name is 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene.

Molecular Properties

Compound Name2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
PubChem CID101030004
Molecular FormulaC42H60O6
Molecular Weight660.94 g/mol
Exact Mass660.44
IUPAC Name2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
SMILESCCCCCOc1cc2c(cc1OCCC)c1cc(OCCCCC)c(OCCC)cc1c1cc(OCCCCC)c(OCCC)cc21
InChIInChI=1S/C42H60O6/c1-7-13-16-22-46-40-28-34-31(25-37(40)43-19-10-4)35-29-41(47-23-17-14-8-2)39(45-21-12-6)27-33(35)36-30-42(48-24-18-15-9-3)38(26-32(34)36)44-20-11-5/h25-30H,7-24H2,1-6H3
InChIKeyCUOLFJFTGAFGII-UHFFFAOYSA-N
XLogP12.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 512.22
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'}

Analyze 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene 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
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
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
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
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322

Frequently Asked Questions

What is the IUPAC name of 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene?
The IUPAC name of 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene (CID 101030004) is 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene.
What is the SMILES notation for 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene?
The canonical SMILES for 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene is CCCCCOc1cc2c(cc1OCCC)c1cc(OCCCCC)c(OCCC)cc1c1cc(OCCCCC)c(OCCC)cc21.
What is the InChIKey of 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene?
The InChIKey is CUOLFJFTGAFGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O6/c1-7-13-16-22-46-40-28-34-31(25-37(40)43-19-10-4)35-29-41(47-23-17-14-8-2)39(45-21-12-6)27-33(35)36-30-42(48-24-18-15-9-3)38(26-32(34)36)44-20-11-5/h25-30H,7-24H2,1-6H3.
What are the key properties of 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene?
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene has a molecular weight of 660.94 g/mol, XLogP of 12.22, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene is sourced from PubChem (CID 101030004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).