triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate

C57H84O9 — CID 101016396

IUPACtriheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
SMILESCCCCCCCOC(=O)c1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(C(=O)OCCCCCCC)cc1c1cc(C(=O)OCCCCCCC)c(OCCCCC)cc21
InChIInChI=1S/C57H84O9/c1-7-13-19-22-28-34-64-55(58)49-37-43-44-38-50(56(59)65-35-29-23-20-14-8-2)53(62-32-26-17-11-5)41-47(44)48-42-54(63-33-27-18-12-6)51(57(60)66-36-30-24-21-15-9-3)39-45(48)46(43)40-52(49)61-31-25-16-10-4/h37-42H,7-36H2,1-6H3
InChIKeyGUQHDDNRUANKJN-UHFFFAOYSA-N
MW913.29 g/mol
LogP16.23
Rot. Bonds36

About triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate

triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate (PubChem CID 101016396) has the molecular formula C57H84O9 and a molecular weight of 913.29 g/mol. Its IUPAC name is triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate.

Molecular Properties

Compound Nametriheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
PubChem CID101016396
Molecular FormulaC57H84O9
Molecular Weight913.29 g/mol
Exact Mass912.61
IUPAC Nametriheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
SMILESCCCCCCCOC(=O)c1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(C(=O)OCCCCCCC)cc1c1cc(C(=O)OCCCCCCC)c(OCCCCC)cc21
InChIInChI=1S/C57H84O9/c1-7-13-19-22-28-34-64-55(58)49-37-43-44-38-50(56(59)65-35-29-23-20-14-8-2)53(62-32-26-17-11-5)41-47(44)48-42-54(63-33-27-18-12-6)51(57(60)66-36-30-24-21-15-9-3)39-45(48)46(43)40-52(49)61-31-25-16-10-4/h37-42H,7-36H2,1-6H3
InChIKeyGUQHDDNRUANKJN-UHFFFAOYSA-N
XLogP16.23
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.29
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate with MolForge

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Related Compounds

6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
CID 101033116
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
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
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523

Frequently Asked Questions

What is the IUPAC name of triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate?
The IUPAC name of triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate (CID 101016396) is triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate.
What is the SMILES notation for triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate?
The canonical SMILES for triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate is CCCCCCCOC(=O)c1cc2c(cc1OCCCCC)c1cc(OCCCCC)c(C(=O)OCCCCCCC)cc1c1cc(C(=O)OCCCCCCC)c(OCCCCC)cc21.
What is the InChIKey of triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate?
The InChIKey is GUQHDDNRUANKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H84O9/c1-7-13-19-22-28-34-64-55(58)49-37-43-44-38-50(56(59)65-35-29-23-20-14-8-2)53(62-32-26-17-11-5)41-47(44)48-42-54(63-33-27-18-12-6)51(57(60)66-36-30-24-21-15-9-3)39-45(48)46(43)40-52(49)61-31-25-16-10-4/h37-42H,7-36H2,1-6H3.
What are the key properties of triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate?
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate has a molecular weight of 913.29 g/mol, XLogP of 16.23, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate is sourced from PubChem (CID 101016396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).