10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene

C80H72O4 — CID 177434106

IUPAC10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
SMILESCCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc=3cc1
InChIInChI=1S/C80H72O4/c1-5-9-45-81-77-69-41-37-65-49-73(69)74-50-66(38-42-70(74)78(77)82-46-10-6-2)62-31-23-58(24-32-62)54-17-19-56(20-18-54)60-27-35-64(36-28-60)68-40-44-72-76(52-68)75-51-67(39-43-71(75)79(83-47-11-7-3)80(72)84-48-12-8-4)63-33-25-59(26-34-63)55-15-13-53(14-16-55)57-21-29-61(65)30-22-57/h13-44,49-52H,5-12,45-48H2,1-4H3/b57-53-,58-54-,59-55-,60-56-,65-61-,66-62-,67-63-,68-64+
InChIKeyUOYSUSLVVMYBLY-GQYPIGNFSA-N
MW1097.45 g/mol
LogP19.62
Rot. Bonds16

About 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene

10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene (PubChem CID 177434106) has the molecular formula C80H72O4 and a molecular weight of 1097.45 g/mol. Its IUPAC name is 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene.

Molecular Properties

Compound Name10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
PubChem CID177434106
Molecular FormulaC80H72O4
Molecular Weight1097.45 g/mol
Exact Mass1096.54
IUPAC Name10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
SMILESCCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc=3cc1
InChIInChI=1S/C80H72O4/c1-5-9-45-81-77-69-41-37-65-49-73(69)74-50-66(38-42-70(74)78(77)82-46-10-6-2)62-31-23-58(24-32-62)54-17-19-56(20-18-54)60-27-35-64(36-28-60)68-40-44-72-76(52-68)75-51-67(39-43-71(75)79(83-47-11-7-3)80(72)84-48-12-8-4)63-33-25-59(26-34-63)55-15-13-53(14-16-55)57-21-29-61(65)30-22-57/h13-44,49-52H,5-12,45-48H2,1-4H3/b57-53-,58-54-,59-55-,60-56-,65-61-,66-62-,67-63-,68-64+
InChIKeyUOYSUSLVVMYBLY-GQYPIGNFSA-N
XLogP19.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.45
LogP ≤ 519.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene?
The IUPAC name of 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene (CID 177434106) is 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene.
What is the SMILES notation for 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene?
The canonical SMILES for 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene is CCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=c1ccc(cc1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=c1ccc(cc1)=c1ccc(cc1)=c1ccc=3cc1.
What is the InChIKey of 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene?
The InChIKey is UOYSUSLVVMYBLY-GQYPIGNFSA-N. The full InChI is InChI=1S/C80H72O4/c1-5-9-45-81-77-69-41-37-65-49-73(69)74-50-66(38-42-70(74)78(77)82-46-10-6-2)62-31-23-58(24-32-62)54-17-19-56(20-18-54)60-27-35-64(36-28-60)68-40-44-72-76(52-68)75-51-67(39-43-71(75)79(83-47-11-7-3)80(72)84-48-12-8-4)63-33-25-59(26-34-63)55-15-13-53(14-16-55)57-21-29-61(65)30-22-57/h13-44,49-52H,5-12,45-48H2,1-4H3/b57-53-,58-54-,59-55-,60-56-,65-61-,66-62-,67-63-,68-64+.
What are the key properties of 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene?
10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene has a molecular weight of 1097.45 g/mol, XLogP of 19.62, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,32,33-tetrabutoxytridecacyclo[40.2.2.22,5.26,9.212,15.216,19.220,23.224,27.228,31.234,37.238,41.030,35.060,61]tetrahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene is sourced from PubChem (CID 177434106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).