5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid

C52H76O8 — CID 101357364

IUPAC5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
SMILESCCCCCCOc1cc2c3cc(CCCCC(=O)O)c(CCCCC(=O)O)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C52H76O8/c1-5-9-13-21-29-57-47-35-43-41-33-39(25-17-19-27-51(53)54)40(26-18-20-28-52(55)56)34-42(41)44-36-48(58-30-22-14-10-6-2)50(60-32-24-16-12-8-4)38-46(44)45(43)37-49(47)59-31-23-15-11-7-3/h33-38H,5-32H2,1-4H3,(H,53,54)(H,55,56)
InChIKeyQJZLKBUOMLBCHO-UHFFFAOYSA-N
MW829.17 g/mol
LogP14.58
Rot. Bonds34

About 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid

5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid (PubChem CID 101357364) has the molecular formula C52H76O8 and a molecular weight of 829.17 g/mol. Its IUPAC name is 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
PubChem CID101357364
Molecular FormulaC52H76O8
Molecular Weight829.17 g/mol
Exact Mass828.55
IUPAC Name5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
SMILESCCCCCCOc1cc2c3cc(CCCCC(=O)O)c(CCCCC(=O)O)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C52H76O8/c1-5-9-13-21-29-57-47-35-43-41-33-39(25-17-19-27-51(53)54)40(26-18-20-28-52(55)56)34-42(41)44-36-48(58-30-22-14-10-6-2)50(60-32-24-16-12-8-4)38-46(44)45(43)37-49(47)59-31-23-15-11-7-3/h33-38H,5-32H2,1-4H3,(H,53,54)(H,55,56)
InChIKeyQJZLKBUOMLBCHO-UHFFFAOYSA-N
XLogP14.58
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.17
LogP ≤ 514.58
H-Bond Donors ≤ 52
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 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid with MolForge

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Related Compounds

8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
11-(2-hexyl-5-hydroxyphenoxy)undecanoic acid
CID 68915235
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
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
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid (CID 101357364) is 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid is CCCCCCOc1cc2c3cc(CCCCC(=O)O)c(CCCCC(=O)O)cc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid?
The InChIKey is QJZLKBUOMLBCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76O8/c1-5-9-13-21-29-57-47-35-43-41-33-39(25-17-19-27-51(53)54)40(26-18-20-28-52(55)56)34-42(41)44-36-48(58-30-22-14-10-6-2)50(60-32-24-16-12-8-4)38-46(44)45(43)37-49(47)59-31-23-15-11-7-3/h33-38H,5-32H2,1-4H3,(H,53,54)(H,55,56).
What are the key properties of 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid?
5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid has a molecular weight of 829.17 g/mol, XLogP of 14.58, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid is sourced from PubChem (CID 101357364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).