2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene

C45H66O5 — CID 20661278

IUPAC2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
SMILESCCCCCCCCOc1cc2c3cc(OC)c(CCCCCCCC)cc3c3cc(OC)c(OCCCCCCCC)cc3c2cc1OC
InChIInChI=1S/C45H66O5/c1-7-10-13-16-19-22-25-34-28-35-36(29-41(34)46-4)39-32-44(49-26-23-20-17-14-11-8-2)43(48-6)31-38(39)40-33-45(42(47-5)30-37(35)40)50-27-24-21-18-15-12-9-3/h28-33H,7-27H2,1-6H3
InChIKeyBJNKXBSKJUUBMJ-UHFFFAOYSA-N
MW687.02 g/mol
LogP13.55
Rot. Bonds26

About 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene

2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene (PubChem CID 20661278) has the molecular formula C45H66O5 and a molecular weight of 687.02 g/mol. Its IUPAC name is 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene.

Molecular Properties

Compound Name2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
PubChem CID20661278
Molecular FormulaC45H66O5
Molecular Weight687.02 g/mol
Exact Mass686.49
IUPAC Name2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
SMILESCCCCCCCCOc1cc2c3cc(OC)c(CCCCCCCC)cc3c3cc(OC)c(OCCCCCCCC)cc3c2cc1OC
InChIInChI=1S/C45H66O5/c1-7-10-13-16-19-22-25-34-28-35-36(29-41(34)46-4)39-32-44(49-26-23-20-17-14-11-8-2)43(48-6)31-38(39)40-33-45(42(47-5)30-37(35)40)50-27-24-21-18-15-12-9-3/h28-33H,7-27H2,1-6H3
InChIKeyBJNKXBSKJUUBMJ-UHFFFAOYSA-N
XLogP13.55
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
CID 122383547
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
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
5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
CID 101357364
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene
CID 102230432

Frequently Asked Questions

What is the IUPAC name of 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene?
The IUPAC name of 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene (CID 20661278) is 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene.
What is the SMILES notation for 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene?
The canonical SMILES for 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene is CCCCCCCCOc1cc2c3cc(OC)c(CCCCCCCC)cc3c3cc(OC)c(OCCCCCCCC)cc3c2cc1OC.
What is the InChIKey of 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene?
The InChIKey is BJNKXBSKJUUBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O5/c1-7-10-13-16-19-22-25-34-28-35-36(29-41(34)46-4)39-32-44(49-26-23-20-17-14-11-8-2)43(48-6)31-38(39)40-33-45(42(47-5)30-37(35)40)50-27-24-21-18-15-12-9-3/h28-33H,7-27H2,1-6H3.
What are the key properties of 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene?
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene has a molecular weight of 687.02 g/mol, XLogP of 13.55, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene is sourced from PubChem (CID 20661278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).