5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene

C70H90S5 — CID 102372768

IUPAC5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene
SMILESCCCCc1c(CCCC)c2sc1=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=2
InChIInChI=1S/C70H90S5/c1-11-21-31-51-52(32-22-12-2)62-43-44-64-55(35-25-15-5)56(36-26-16-6)66(73-64)47-48-68-59(39-29-19-9)60(40-30-20-10)70(75-68)50-49-69-58(38-28-18-8)57(37-27-17-7)67(74-69)46-45-65-54(34-24-14-4)53(33-23-13-3)63(72-65)42-41-61(51)71-62/h11-40H2,1-10H3
InChIKeyIOUVSSMBCAROSV-UHFFFAOYSA-N
MW1091.82 g/mol
LogP13.81
Rot. Bonds30

About 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene

5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene (PubChem CID 102372768) has the molecular formula C70H90S5 and a molecular weight of 1091.82 g/mol. Its IUPAC name is 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene.

Molecular Properties

Compound Name5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene
PubChem CID102372768
Molecular FormulaC70H90S5
Molecular Weight1091.82 g/mol
Exact Mass1090.56
IUPAC Name5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene
SMILESCCCCc1c(CCCC)c2sc1=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=2
InChIInChI=1S/C70H90S5/c1-11-21-31-51-52(32-22-12-2)62-43-44-64-55(35-25-15-5)56(36-26-16-6)66(73-64)47-48-68-59(39-29-19-9)60(40-30-20-10)70(75-68)50-49-69-58(38-28-18-8)57(37-27-17-7)67(74-69)46-45-65-54(34-24-14-4)53(33-23-13-3)63(72-65)42-41-61(51)71-62/h11-40H2,1-10H3
InChIKeyIOUVSSMBCAROSV-UHFFFAOYSA-N
XLogP13.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.82
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene?
The IUPAC name of 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene (CID 102372768) is 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene.
What is the SMILES notation for 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene?
The canonical SMILES for 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene is CCCCc1c(CCCC)c2sc1=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=c1sc(c(CCCC)c1CCCC)=C=C=2.
What is the InChIKey of 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene?
The InChIKey is IOUVSSMBCAROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H90S5/c1-11-21-31-51-52(32-22-12-2)62-43-44-64-55(35-25-15-5)56(36-26-16-6)66(73-64)47-48-68-59(39-29-19-9)60(40-30-20-10)70(75-68)50-49-69-58(38-28-18-8)57(37-27-17-7)67(74-69)46-45-65-54(34-24-14-4)53(33-23-13-3)63(72-65)42-41-61(51)71-62/h11-40H2,1-10H3.
What are the key properties of 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene?
5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene has a molecular weight of 1091.82 g/mol, XLogP of 13.81, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,11,12,17,18,23,24,29,30-decabutyl-31,32,33,34,35-pentathiahexacyclo[26.2.1.14,7.110,13.116,19.122,25]pentatriaconta-1,2,3,5,7,8,9,11,13,14,15,17,19,20,21,23,25,26,27,29-icosaene is sourced from PubChem (CID 102372768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).