4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid

C51H66O9 — CID 100970378

IUPAC4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C51H66O9/c1-6-11-16-27-55-43-26-25-38-39-32-44(56-28-17-12-7-2)45(57-29-18-13-8-3)33-40(39)41-34-47(60-51(54)37-23-21-36(22-24-37)50(52)53)46(58-30-19-14-9-4)35-42(41)48(38)49(43)59-31-20-15-10-5/h21-26,32-35H,6-20,27-31H2,1-5H3,(H,52,53)
InChIKeyFMCZMIDEKOIVKM-UHFFFAOYSA-N
MW823.08 g/mol
LogP13.91
Rot. Bonds28

About 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid

4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid (PubChem CID 100970378) has the molecular formula C51H66O9 and a molecular weight of 823.08 g/mol. Its IUPAC name is 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid
PubChem CID100970378
Molecular FormulaC51H66O9
Molecular Weight823.08 g/mol
Exact Mass822.47
IUPAC Name4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C51H66O9/c1-6-11-16-27-55-43-26-25-38-39-32-44(56-28-17-12-7-2)45(57-29-18-13-8-3)33-40(39)41-34-47(60-51(54)37-23-21-36(22-24-37)50(52)53)46(58-30-19-14-9-4)35-42(41)48(38)49(43)59-31-20-15-10-5/h21-26,32-35H,6-20,27-31H2,1-5H3,(H,52,53)
InChIKeyFMCZMIDEKOIVKM-UHFFFAOYSA-N
XLogP13.91
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 513.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate
CID 100970376
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
3,5-bis[[4-(3,4-didecoxybenzoyl)oxybenzoyl]oxy]benzoic acid
CID 86243283
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene
CID 132942746
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid?
The IUPAC name of 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid (CID 100970378) is 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid is CCCCCOc1cc2c(cc1OCCCCC)c1ccc(OCCCCC)c(OCCCCC)c1c1cc(OCCCCC)c(OC(=O)c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid?
The InChIKey is FMCZMIDEKOIVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66O9/c1-6-11-16-27-55-43-26-25-38-39-32-44(56-28-17-12-7-2)45(57-29-18-13-8-3)33-40(39)41-34-47(60-51(54)37-23-21-36(22-24-37)50(52)53)46(58-30-19-14-9-4)35-42(41)48(38)49(43)59-31-20-15-10-5/h21-26,32-35H,6-20,27-31H2,1-5H3,(H,52,53).
What are the key properties of 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid?
4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid has a molecular weight of 823.08 g/mol, XLogP of 13.91, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 100970378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).