6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate

C60H88O8 — CID 101033116

IUPAC6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C60H88O8/c1-6-11-16-25-34-62-54-41-48-49-42-55(63-35-26-17-12-7-2)57(65-37-28-19-14-9-4)44-51(49)53-46-59(67-39-30-21-22-31-40-68-60(61)47-32-23-24-33-47)58(66-38-29-20-15-10-5)45-52(53)50(48)43-56(54)64-36-27-18-13-8-3/h23-24,32,41-46H,6-22,25-31,33-40H2,1-5H3
InChIKeyAMEGQASOBBKOER-UHFFFAOYSA-N
MW937.36 g/mol
LogP17.31
Rot. Bonds39

About 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate

6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate (PubChem CID 101033116) has the molecular formula C60H88O8 and a molecular weight of 937.36 g/mol. Its IUPAC name is 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
PubChem CID101033116
Molecular FormulaC60H88O8
Molecular Weight937.36 g/mol
Exact Mass936.65
IUPAC Name6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C60H88O8/c1-6-11-16-25-34-62-54-41-48-49-42-55(63-35-26-17-12-7-2)57(65-37-28-19-14-9-4)44-51(49)53-46-59(67-39-30-21-22-31-40-68-60(61)47-32-23-24-33-47)58(66-38-29-20-15-10-5)45-52(53)50(48)43-56(54)64-36-27-18-13-8-3/h23-24,32,41-46H,6-22,25-31,33-40H2,1-5H3
InChIKeyAMEGQASOBBKOER-UHFFFAOYSA-N
XLogP17.31
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.36
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate
CID 101033118
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
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
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
CID 18931805

Frequently Asked Questions

What is the IUPAC name of 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate (CID 101033116) is 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is AMEGQASOBBKOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88O8/c1-6-11-16-25-34-62-54-41-48-49-42-55(63-35-26-17-12-7-2)57(65-37-28-19-14-9-4)44-51(49)53-46-59(67-39-30-21-22-31-40-68-60(61)47-32-23-24-33-47)58(66-38-29-20-15-10-5)45-52(53)50(48)43-56(54)64-36-27-18-13-8-3/h23-24,32,41-46H,6-22,25-31,33-40H2,1-5H3.
What are the key properties of 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate?
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 937.36 g/mol, XLogP of 17.31, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 101033116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).