8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate

C65H92O8 — CID 141224319

IUPAC8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCCCOc2cc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3cc2OCCCCCC)cc1
InChIInChI=1S/C65H92O8/c1-7-13-18-27-38-67-59-45-53-54-46-60(68-39-28-19-14-8-2)62(70-41-30-21-16-10-4)48-56(54)58-50-64(72-43-32-25-23-24-26-33-44-73-65(66)52-36-34-51(12-6)35-37-52)63(71-42-31-22-17-11-5)49-57(58)55(53)47-61(59)69-40-29-20-15-9-3/h6,34-37,45-50H,7-11,13-33,38-44H2,1-5H3
InChIKeySRMJMJYESPVHBB-UHFFFAOYSA-N
MW1001.44 g/mol
LogP18.50
Rot. Bonds41

About 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate

8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate (PubChem CID 141224319) has the molecular formula C65H92O8 and a molecular weight of 1001.44 g/mol. Its IUPAC name is 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate.

Molecular Properties

Compound Name8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
PubChem CID141224319
Molecular FormulaC65H92O8
Molecular Weight1001.44 g/mol
Exact Mass1000.68
IUPAC Name8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCCCOc2cc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3cc2OCCCCCC)cc1
InChIInChI=1S/C65H92O8/c1-7-13-18-27-38-67-59-45-53-54-46-60(68-39-28-19-14-8-2)62(70-41-30-21-16-10-4)48-56(54)58-50-64(72-43-32-25-23-24-26-33-44-73-65(66)52-36-34-51(12-6)35-37-52)63(71-42-31-22-17-11-5)49-57(58)55(53)47-61(59)69-40-29-20-15-9-3/h6,34-37,45-50H,7-11,13-33,38-44H2,1-5H3
InChIKeySRMJMJYESPVHBB-UHFFFAOYSA-N
XLogP18.50
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.44
LogP ≤ 518.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate with MolForge

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Related Compounds

octadecyl 4-ethynylbenzoate
CID 101180041
heptyl 4-ethynylbenzoate
CID 118588387
butyl 4-ethynylbenzoate
CID 57247768
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
pentyl 4-cyanobenzoate
CID 531615
hexadecyl 3-ethynyl-5-[4-(3-ethynyl-5-hexadecoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 102247049
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054

Frequently Asked Questions

What is the IUPAC name of 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate?
The IUPAC name of 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate (CID 141224319) is 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate.
What is the SMILES notation for 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate?
The canonical SMILES for 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate is C#Cc1ccc(C(=O)OCCCCCCCCOc2cc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3cc2OCCCCCC)cc1.
What is the InChIKey of 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate?
The InChIKey is SRMJMJYESPVHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H92O8/c1-7-13-18-27-38-67-59-45-53-54-46-60(68-39-28-19-14-8-2)62(70-41-30-21-16-10-4)48-56(54)58-50-64(72-43-32-25-23-24-26-33-44-73-65(66)52-36-34-51(12-6)35-37-52)63(71-42-31-22-17-11-5)49-57(58)55(53)47-61(59)69-40-29-20-15-9-3/h6,34-37,45-50H,7-11,13-33,38-44H2,1-5H3.
What are the key properties of 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate?
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate has a molecular weight of 1001.44 g/mol, XLogP of 18.50, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate is sourced from PubChem (CID 141224319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).