3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene

C80H112N8PbS8 — CID 5242238

IUPAC3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
SMILESCCCCCCSc1ccc(SCCCCCC)c2c1C1=N/C2=N\c2c3c(SCCCCCC)ccc(SCCCCCC)c3c3n2[Pb]n2/c(c4c(SCCCCCC)ccc(SCCCCCC)c4/c2=N/C2=N/C(=N\3)c3c(SCCCCCC)ccc(SCCCCCC)c32)=N\1
InChIInChI=1S/C80H112N8S8.Pb/c1-9-17-25-33-49-89-57-41-42-58(90-50-34-26-18-10-2)66-65(57)73-81-74(66)86-76-69-61(93-53-37-29-21-13-5)45-46-62(94-54-38-30-22-14-6)70(69)78(83-76)88-80-72-64(96-56-40-32-24-16-8)48-47-63(95-55-39-31-23-15-7)71(72)79(84-80)87-77-68-60(92-52-36-28-20-12-4)44-43-59(67(68)75(82-77)85-73)91-51-35-27-19-11-3;/h41-48H,9-40,49-56H2,1-8H3;/q-2;+2
InChIKeyGAGNZZQFHBHFLP-UHFFFAOYSA-N
MW1649.57 g/mol
LogP25.85
Rot. Bonds48

About 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene

3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene (PubChem CID 5242238) has the molecular formula C80H112N8PbS8 and a molecular weight of 1649.57 g/mol. Its IUPAC name is 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene.

Molecular Properties

Compound Name3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
PubChem CID5242238
Molecular FormulaC80H112N8PbS8
Molecular Weight1649.57 g/mol
Exact Mass1648.65
IUPAC Name3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene
SMILESCCCCCCSc1ccc(SCCCCCC)c2c1C1=N/C2=N\c2c3c(SCCCCCC)ccc(SCCCCCC)c3c3n2[Pb]n2/c(c4c(SCCCCCC)ccc(SCCCCCC)c4/c2=N/C2=N/C(=N\3)c3c(SCCCCCC)ccc(SCCCCCC)c32)=N\1
InChIInChI=1S/C80H112N8S8.Pb/c1-9-17-25-33-49-89-57-41-42-58(90-50-34-26-18-10-2)66-65(57)73-81-74(66)86-76-69-61(93-53-37-29-21-13-5)45-46-62(94-54-38-30-22-14-6)70(69)78(83-76)88-80-72-64(96-56-40-32-24-16-8)48-47-63(95-55-39-31-23-15-7)71(72)79(84-80)87-77-68-60(92-52-36-28-20-12-4)44-43-59(67(68)75(82-77)85-73)91-51-35-27-19-11-3;/h41-48H,9-40,49-56H2,1-8H3;/q-2;+2
InChIKeyGAGNZZQFHBHFLP-UHFFFAOYSA-N
XLogP25.85
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.57
LogP ≤ 525.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?
The IUPAC name of 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene (CID 5242238) is 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene.
What is the SMILES notation for 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?
The canonical SMILES for 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene is CCCCCCSc1ccc(SCCCCCC)c2c1C1=N/C2=N\c2c3c(SCCCCCC)ccc(SCCCCCC)c3c3n2[Pb]n2/c(c4c(SCCCCCC)ccc(SCCCCCC)c4/c2=N/C2=N/C(=N\3)c3c(SCCCCCC)ccc(SCCCCCC)c32)=N\1.
What is the InChIKey of 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?
The InChIKey is GAGNZZQFHBHFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H112N8S8.Pb/c1-9-17-25-33-49-89-57-41-42-58(90-50-34-26-18-10-2)66-65(57)73-81-74(66)86-76-69-61(93-53-37-29-21-13-5)45-46-62(94-54-38-30-22-14-6)70(69)78(83-76)88-80-72-64(96-56-40-32-24-16-8)48-47-63(95-55-39-31-23-15-7)71(72)79(84-80)87-77-68-60(92-52-36-28-20-12-4)44-43-59(67(68)75(82-77)85-73)91-51-35-27-19-11-3;/h41-48H,9-40,49-56H2,1-8H3;/q-2;+2.
What are the key properties of 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene?
3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene has a molecular weight of 1649.57 g/mol, XLogP of 25.85, 48 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,12,15,21,24,30,33-octakis(hexylsulfanyl)-9,18,27,36,37,39,40,41-octaza-38λ2-plumbadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2,4,6,8,10(41),11,13,15,17,19,21,23,25,27,29,31,33,35(40)-nonadecaene is sourced from PubChem (CID 5242238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).