1,2,6,7,10,11-hexadodecoxytriphenylene

C90H156O6 — CID 137441114

IUPAC1,2,6,7,10,11-hexadodecoxytriphenylene
SMILESCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)c1ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21
InChIInChI=1S/C90H156O6/c1-7-13-19-25-31-37-43-49-55-61-69-91-84-68-67-79-80-75-85(92-70-62-56-50-44-38-32-26-20-14-8-2)86(93-71-63-57-51-45-39-33-27-21-15-9-3)76-81(80)82-77-87(94-72-64-58-52-46-40-34-28-22-16-10-4)88(95-73-65-59-53-47-41-35-29-23-17-11-5)78-83(82)89(79)90(84)96-74-66-60-54-48-42-36-30-24-18-12-6/h67-68,75-78H,7-66,69-74H2,1-6H3
InChIKeyXRVWRAVILBLGLH-UHFFFAOYSA-N
MW1334.23 g/mol
LogP30.94
Rot. Bonds72

About 1,2,6,7,10,11-hexadodecoxytriphenylene

1,2,6,7,10,11-hexadodecoxytriphenylene (PubChem CID 137441114) has the molecular formula C90H156O6 and a molecular weight of 1334.23 g/mol. Its IUPAC name is 1,2,6,7,10,11-hexadodecoxytriphenylene.

Molecular Properties

Compound Name1,2,6,7,10,11-hexadodecoxytriphenylene
PubChem CID137441114
Molecular FormulaC90H156O6
Molecular Weight1334.23 g/mol
Exact Mass1333.19
IUPAC Name1,2,6,7,10,11-hexadodecoxytriphenylene
SMILESCCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)c1ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21
InChIInChI=1S/C90H156O6/c1-7-13-19-25-31-37-43-49-55-61-69-91-84-68-67-79-80-75-85(92-70-62-56-50-44-38-32-26-20-14-8-2)86(93-71-63-57-51-45-39-33-27-21-15-9-3)76-81(80)82-77-87(94-72-64-58-52-46-40-34-28-22-16-10-4)88(95-73-65-59-53-47-41-35-29-23-17-11-5)78-83(82)89(79)90(84)96-74-66-60-54-48-42-36-30-24-18-12-6/h67-68,75-78H,7-66,69-74H2,1-6H3
InChIKeyXRVWRAVILBLGLH-UHFFFAOYSA-N
XLogP30.94
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.23
LogP ≤ 530.94
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 1,2,6,7,10,11-hexadodecoxytriphenylene 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

1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene
CID 132942746
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione
CID 102518176
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
4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid
CID 100970378
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene
CID 102298537

Frequently Asked Questions

What is the IUPAC name of 1,2,6,7,10,11-hexadodecoxytriphenylene?
The IUPAC name of 1,2,6,7,10,11-hexadodecoxytriphenylene (CID 137441114) is 1,2,6,7,10,11-hexadodecoxytriphenylene.
What is the SMILES notation for 1,2,6,7,10,11-hexadodecoxytriphenylene?
The canonical SMILES for 1,2,6,7,10,11-hexadodecoxytriphenylene is CCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC)c1ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1c1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc21.
What is the InChIKey of 1,2,6,7,10,11-hexadodecoxytriphenylene?
The InChIKey is XRVWRAVILBLGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H156O6/c1-7-13-19-25-31-37-43-49-55-61-69-91-84-68-67-79-80-75-85(92-70-62-56-50-44-38-32-26-20-14-8-2)86(93-71-63-57-51-45-39-33-27-21-15-9-3)76-81(80)82-77-87(94-72-64-58-52-46-40-34-28-22-16-10-4)88(95-73-65-59-53-47-41-35-29-23-17-11-5)78-83(82)89(79)90(84)96-74-66-60-54-48-42-36-30-24-18-12-6/h67-68,75-78H,7-66,69-74H2,1-6H3.
What are the key properties of 1,2,6,7,10,11-hexadodecoxytriphenylene?
1,2,6,7,10,11-hexadodecoxytriphenylene has a molecular weight of 1334.23 g/mol, XLogP of 30.94, 72 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,7,10,11-hexadodecoxytriphenylene is sourced from PubChem (CID 137441114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).