8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene

C66H60 — CID 102373508

IUPAC8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene
SMILESCCCCc1cc2c3ccc(cc3)c3ccc(cc3)c3cc(C)c(C)cc3c3ccc(cc3)c3ccc(cc3)c3cc(C)c(C)cc3c3ccc(cc3)c3ccc(cc3)c2cc1CCCC
InChIInChI=1S/C66H60/c1-7-9-11-59-41-65-57-33-21-51(22-34-57)49-17-29-55(30-18-49)63-39-45(5)43(3)37-61(63)53-25-13-47(14-26-53)48-15-27-54(28-16-48)62-38-44(4)46(6)40-64(62)56-31-19-50(20-32-56)52-23-35-58(36-24-52)66(65)42-60(59)12-10-8-2/h13-42H,7-12H2,1-6H3/b48-47-,51-49-,52-50-,61-53-,62-54-,63-55-,64-56-,65-57-,66-58-
InChIKeyDHNNOKCBPXOPKY-ZNQWDMEPSA-N
MW853.21 g/mol
LogP19.36
Rot. Bonds6

About 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene

8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene (PubChem CID 102373508) has the molecular formula C66H60 and a molecular weight of 853.21 g/mol. Its IUPAC name is 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene.

Molecular Properties

Compound Name8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene
PubChem CID102373508
Molecular FormulaC66H60
Molecular Weight853.21 g/mol
Exact Mass852.47
IUPAC Name8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene
SMILESCCCCc1cc2c3ccc(cc3)c3ccc(cc3)c3cc(C)c(C)cc3c3ccc(cc3)c3ccc(cc3)c3cc(C)c(C)cc3c3ccc(cc3)c3ccc(cc3)c2cc1CCCC
InChIInChI=1S/C66H60/c1-7-9-11-59-41-65-57-33-21-51(22-34-57)49-17-29-55(30-18-49)63-39-45(5)43(3)37-61(63)53-25-13-47(14-26-53)48-15-27-54(28-16-48)62-38-44(4)46(6)40-64(62)56-31-19-50(20-32-56)52-23-35-58(36-24-52)66(65)42-60(59)12-10-8-2/h13-42H,7-12H2,1-6H3/b48-47-,51-49-,52-50-,61-53-,62-54-,63-55-,64-56-,65-57-,66-58-
InChIKeyDHNNOKCBPXOPKY-ZNQWDMEPSA-N
XLogP19.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.21
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene?
The IUPAC name of 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene (CID 102373508) is 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene.
What is the SMILES notation for 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene?
The canonical SMILES for 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene is CCCCc1cc2c3ccc(cc3)c3ccc(cc3)c3cc(C)c(C)cc3c3ccc(cc3)c3ccc(cc3)c3cc(C)c(C)cc3c3ccc(cc3)c3ccc(cc3)c2cc1CCCC.
What is the InChIKey of 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene?
The InChIKey is DHNNOKCBPXOPKY-ZNQWDMEPSA-N. The full InChI is InChI=1S/C66H60/c1-7-9-11-59-41-65-57-33-21-51(22-34-57)49-17-29-55(30-18-49)63-39-45(5)43(3)37-61(63)53-25-13-47(14-26-53)48-15-27-54(28-16-48)62-38-44(4)46(6)40-64(62)56-31-19-50(20-32-56)52-23-35-58(36-24-52)66(65)42-60(59)12-10-8-2/h13-42H,7-12H2,1-6H3/b48-47-,51-49-,52-50-,61-53-,62-54-,63-55-,64-56-,65-57-,66-58-.
What are the key properties of 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene?
8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene has a molecular weight of 853.21 g/mol, XLogP of 19.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dibutyl-22,23,36,37-tetramethyldecacyclo[38.2.2.22,5.212,15.216,19.226,29.230,33.06,11.020,25.034,39]tetrapentaconta-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-heptacosaene is sourced from PubChem (CID 102373508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).