12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene

C58H40O2 — CID 162416798

IUPAC12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene
SMILESCOc1ccc2ccc3cc2/c1=c1/c(OC)ccc2ccc(cc12)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc=3cc1
InChIInChI=1S/C58H40O2/c1-59-55-33-31-49-27-29-51-35-53(49)57(55)58-54-36-52(30-28-50(54)32-34-56(58)60-2)48-25-21-46(22-26-48)44-17-13-42(14-18-44)40-9-5-38(6-10-40)37-3-7-39(8-4-37)41-11-15-43(16-12-41)45-19-23-47(51)24-20-45/h3-36H,1-2H3/b38-37-,41-39-,42-40-,45-43-,46-44-,51-47-,52-48+,58-57+
InChIKeyYFZSAIIGJUZXEA-WQZIASEXSA-N
MW768.96 g/mol
LogP12.62
Rot. Bonds2

About 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene

12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene (PubChem CID 162416798) has the molecular formula C58H40O2 and a molecular weight of 768.96 g/mol. Its IUPAC name is 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene.

Molecular Properties

Compound Name12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene
PubChem CID162416798
Molecular FormulaC58H40O2
Molecular Weight768.96 g/mol
Exact Mass768.30
IUPAC Name12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene
SMILESCOc1ccc2ccc3cc2/c1=c1/c(OC)ccc2ccc(cc12)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc=3cc1
InChIInChI=1S/C58H40O2/c1-59-55-33-31-49-27-29-51-35-53(49)57(55)58-54-36-52(30-28-50(54)32-34-56(58)60-2)48-25-21-46(22-26-48)44-17-13-42(14-18-44)40-9-5-38(6-10-40)37-3-7-39(8-4-37)41-11-15-43(16-12-41)45-19-23-47(51)24-20-45/h3-36H,1-2H3/b38-37-,41-39-,42-40-,45-43-,46-44-,51-47-,52-48+,58-57+
InChIKeyYFZSAIIGJUZXEA-WQZIASEXSA-N
XLogP12.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene?
The IUPAC name of 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene (CID 162416798) is 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene.
What is the SMILES notation for 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene?
The canonical SMILES for 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene is COc1ccc2ccc3cc2/c1=c1/c(OC)ccc2ccc(cc12)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc=3cc1.
What is the InChIKey of 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene?
The InChIKey is YFZSAIIGJUZXEA-WQZIASEXSA-N. The full InChI is InChI=1S/C58H40O2/c1-59-55-33-31-49-27-29-51-35-53(49)57(55)58-54-36-52(30-28-50(54)32-34-56(58)60-2)48-25-21-46(22-26-48)44-17-13-42(14-18-44)40-9-5-38(6-10-40)37-3-7-39(8-4-37)41-11-15-43(16-12-41)45-19-23-47(51)24-20-45/h3-36H,1-2H3/b38-37-,41-39-,42-40-,45-43-,46-44-,51-47-,52-48+,58-57+.
What are the key properties of 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene?
12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene has a molecular weight of 768.96 g/mol, XLogP of 12.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-dimethoxyundecacyclo[36.2.2.22,5.26,9.218,21.222,25.226,29.230,33.234,37.08,13.014,19]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosaene is sourced from PubChem (CID 162416798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).