tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione

C52H30O2 — CID 3286933

IUPACtetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione
SMILESO=C1C2=C(C(=O)c3c1c1c(c4c3C3c5ccccc5C4c4ccccc43)C3c4ccccc4C1c1ccccc13)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C52H30O2/c53-51-47-41-33-21-9-11-23-35(33)42(36-24-12-10-22-34(36)41)48(47)52(54)50-46-40-31-19-7-3-15-27(31)38(28-16-4-8-20-32(28)40)44(46)43-37-25-13-1-5-17-29(25)39(45(43)49(50)51)30-18-6-2-14-26(30)37/h1-24,37-42H
InChIKeyXFSZQOOMNBOEKK-UHFFFAOYSA-N
MW686.81 g/mol
LogP10.63
Rot. Bonds

About tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione

tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione (PubChem CID 3286933) has the molecular formula C52H30O2 and a molecular weight of 686.81 g/mol. Its IUPAC name is tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione.

Molecular Properties

Compound Nametetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione
PubChem CID3286933
Molecular FormulaC52H30O2
Molecular Weight686.81 g/mol
Exact Mass686.22
IUPAC Nametetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione
SMILESO=C1C2=C(C(=O)c3c1c1c(c4c3C3c5ccccc5C4c4ccccc43)C3c4ccccc4C1c1ccccc13)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C52H30O2/c53-51-47-41-33-21-9-11-23-35(33)42(36-24-12-10-22-34(36)41)48(47)52(54)50-46-40-31-19-7-3-15-27(31)38(28-16-4-8-20-32(28)40)44(46)43-37-25-13-1-5-17-29(25)39(45(43)49(50)51)30-18-6-2-14-26(30)37/h1-24,37-42H
InChIKeyXFSZQOOMNBOEKK-UHFFFAOYSA-N
XLogP10.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione?
The IUPAC name of tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione (CID 3286933) is tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione.
What is the SMILES notation for tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione?
The canonical SMILES for tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione is O=C1C2=C(C(=O)c3c1c1c(c4c3C3c5ccccc5C4c4ccccc43)C3c4ccccc4C1c1ccccc13)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione?
The InChIKey is XFSZQOOMNBOEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30O2/c53-51-47-41-33-21-9-11-23-35(33)42(36-24-12-10-22-34(36)41)48(47)52(54)50-46-40-31-19-7-3-15-27(31)38(28-16-4-8-20-32(28)40)44(46)43-37-25-13-1-5-17-29(25)39(45(43)49(50)51)30-18-6-2-14-26(30)37/h1-24,37-42H.
What are the key properties of tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione?
tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione has a molecular weight of 686.81 g/mol, XLogP of 10.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione is sourced from PubChem (CID 3286933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).