6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C96H82N8S8 — CID 155135057

IUPAC6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESc1ccc(CCSc2cc3c(cc2SCCc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(SCCc6ccccc6)c(SCCc6ccccc6)cc52)-c2cc(SCCc5ccccc5)c(SCCc5ccccc5)cc2-4)c2cc(SCCc4ccccc4)c(SCCc4ccccc4)cc32)cc1
InChIInChI=1S/C96H82N8S8/c1-9-25-65(26-10-1)41-49-105-81-57-73-74(58-82(81)106-50-42-66-27-11-2-12-28-66)90-97-89(73)101-91-75-59-83(107-51-43-67-29-13-3-14-30-67)84(108-52-44-68-31-15-4-16-32-68)60-76(75)93(98-91)103-95-79-63-87(111-55-47-71-37-21-7-22-38-71)88(112-56-48-72-39-23-8-24-40-72)64-80(79)96(100-95)104-94-78-62-86(110-54-46-70-35-19-6-20-36-70)85(61-77(78)92(99-94)102-90)109-53-45-69-33-17-5-18-34-69/h1-40,57-64H,41-56H2,(H2,97,98,99,100,101,102,103,104)
InChIKeyQYOLZMIQAHLVNX-UHFFFAOYSA-N
MW1604.30 g/mol
LogP25.55
Rot. Bonds32

About 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 155135057) has the molecular formula C96H82N8S8 and a molecular weight of 1604.30 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID155135057
Molecular FormulaC96H82N8S8
Molecular Weight1604.30 g/mol
Exact Mass1602.44
IUPAC Name6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESc1ccc(CCSc2cc3c(cc2SCCc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(SCCc6ccccc6)c(SCCc6ccccc6)cc52)-c2cc(SCCc5ccccc5)c(SCCc5ccccc5)cc2-4)c2cc(SCCc4ccccc4)c(SCCc4ccccc4)cc32)cc1
InChIInChI=1S/C96H82N8S8/c1-9-25-65(26-10-1)41-49-105-81-57-73-74(58-82(81)106-50-42-66-27-11-2-12-28-66)90-97-89(73)101-91-75-59-83(107-51-43-67-29-13-3-14-30-67)84(108-52-44-68-31-15-4-16-32-68)60-76(75)93(98-91)103-95-79-63-87(111-55-47-71-37-21-7-22-38-71)88(112-56-48-72-39-23-8-24-40-72)64-80(79)96(100-95)104-94-78-62-86(110-54-46-70-35-19-6-20-36-70)85(61-77(78)92(99-94)102-90)109-53-45-69-33-17-5-18-34-69/h1-40,57-64H,41-56H2,(H2,97,98,99,100,101,102,103,104)
InChIKeyQYOLZMIQAHLVNX-UHFFFAOYSA-N
XLogP25.55
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.30
LogP ≤ 525.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 155135057) is 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is c1ccc(CCSc2cc3c(cc2SCCc2ccccc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(SCCc6ccccc6)c(SCCc6ccccc6)cc52)-c2cc(SCCc5ccccc5)c(SCCc5ccccc5)cc2-4)c2cc(SCCc4ccccc4)c(SCCc4ccccc4)cc32)cc1.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is QYOLZMIQAHLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H82N8S8/c1-9-25-65(26-10-1)41-49-105-81-57-73-74(58-82(81)106-50-42-66-27-11-2-12-28-66)90-97-89(73)101-91-75-59-83(107-51-43-67-29-13-3-14-30-67)84(108-52-44-68-31-15-4-16-32-68)60-76(75)93(98-91)103-95-79-63-87(111-55-47-71-37-21-7-22-38-71)88(112-56-48-72-39-23-8-24-40-72)64-80(79)96(100-95)104-94-78-62-86(110-54-46-70-35-19-6-20-36-70)85(61-77(78)92(99-94)102-90)109-53-45-69-33-17-5-18-34-69/h1-40,57-64H,41-56H2,(H2,97,98,99,100,101,102,103,104).
What are the key properties of 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1604.30 g/mol, XLogP of 25.55, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis(2-phenylethylsulfanyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 155135057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).