1,2,3,6,7,10,11-heptaoctoxytriphenylene

C74H124O7 — CID 102010949

IUPAC1,2,3,6,7,10,11-heptaoctoxytriphenylene
SMILESCCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)cc3c3c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)cc3c2cc1OCCCCCCCC
InChIInChI=1S/C74H124O7/c1-8-15-22-29-36-43-50-75-67-57-62-63-58-69(77-52-45-38-31-24-17-10-3)70(78-53-46-39-32-25-18-11-4)60-65(63)72-66(64(62)59-68(67)76-51-44-37-30-23-16-9-2)61-71(79-54-47-40-33-26-19-12-5)73(80-55-48-41-34-27-20-13-6)74(72)81-56-49-42-35-28-21-14-7/h57-61H,8-56H2,1-7H3
InChIKeyDTAYVBNTUDISCB-UHFFFAOYSA-N
MW1125.80 g/mol
LogP24.32
Rot. Bonds56

About 1,2,3,6,7,10,11-heptaoctoxytriphenylene

1,2,3,6,7,10,11-heptaoctoxytriphenylene (PubChem CID 102010949) has the molecular formula C74H124O7 and a molecular weight of 1125.80 g/mol. Its IUPAC name is 1,2,3,6,7,10,11-heptaoctoxytriphenylene.

Molecular Properties

Compound Name1,2,3,6,7,10,11-heptaoctoxytriphenylene
PubChem CID102010949
Molecular FormulaC74H124O7
Molecular Weight1125.80 g/mol
Exact Mass1124.93
IUPAC Name1,2,3,6,7,10,11-heptaoctoxytriphenylene
SMILESCCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)cc3c3c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)cc3c2cc1OCCCCCCCC
InChIInChI=1S/C74H124O7/c1-8-15-22-29-36-43-50-75-67-57-62-63-58-69(77-52-45-38-31-24-17-10-3)70(78-53-46-39-32-25-18-11-4)60-65(63)72-66(64(62)59-68(67)76-51-44-37-30-23-16-9-2)61-71(79-54-47-40-33-26-19-12-5)73(80-55-48-41-34-27-20-13-6)74(72)81-56-49-42-35-28-21-14-7/h57-61H,8-56H2,1-7H3
InChIKeyDTAYVBNTUDISCB-UHFFFAOYSA-N
XLogP24.32
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.80
LogP ≤ 524.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,2,3,6,7,10,11-heptaoctoxytriphenylene 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

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
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
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
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-hexaoctoxy-1-octyltriphenylene
CID 102298537
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,10,11-heptaoctoxytriphenylene?
The IUPAC name of 1,2,3,6,7,10,11-heptaoctoxytriphenylene (CID 102010949) is 1,2,3,6,7,10,11-heptaoctoxytriphenylene.
What is the SMILES notation for 1,2,3,6,7,10,11-heptaoctoxytriphenylene?
The canonical SMILES for 1,2,3,6,7,10,11-heptaoctoxytriphenylene is CCCCCCCCOc1cc2c3cc(OCCCCCCCC)c(OCCCCCCCC)cc3c3c(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)cc3c2cc1OCCCCCCCC.
What is the InChIKey of 1,2,3,6,7,10,11-heptaoctoxytriphenylene?
The InChIKey is DTAYVBNTUDISCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H124O7/c1-8-15-22-29-36-43-50-75-67-57-62-63-58-69(77-52-45-38-31-24-17-10-3)70(78-53-46-39-32-25-18-11-4)60-65(63)72-66(64(62)59-68(67)76-51-44-37-30-23-16-9-2)61-71(79-54-47-40-33-26-19-12-5)73(80-55-48-41-34-27-20-13-6)74(72)81-56-49-42-35-28-21-14-7/h57-61H,8-56H2,1-7H3.
What are the key properties of 1,2,3,6,7,10,11-heptaoctoxytriphenylene?
1,2,3,6,7,10,11-heptaoctoxytriphenylene has a molecular weight of 1125.80 g/mol, XLogP of 24.32, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,10,11-heptaoctoxytriphenylene is sourced from PubChem (CID 102010949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).