2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione

C86H124N10O4S8 — CID 100969568

IUPAC2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione
SMILESCCCCCCCCSC1=C(SCCCCCCCC)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCC)c4SCCCCCCCC)c(SCCCN2C(=O)c4ccccc4C2=O)c3SCCCN2C(=O)c3ccccc3C2=O)C(SCCCCCCCC)=C1SCCCCCCCC
InChIInChI=1S/C86H124N10O4S8/c1-7-13-19-25-31-41-55-101-67-68(102-56-42-32-26-20-14-8-2)76-87-75(67)88-77-69(103-57-43-33-27-21-15-9-3)71(105-59-45-35-29-23-17-11-5)79(90-77)92-81-73(107-61-47-53-95-83(97)63-49-37-38-50-64(63)84(95)98)74(108-62-48-54-96-85(99)65-51-39-40-52-66(65)86(96)100)82(94-81)93-80-72(106-60-46-36-30-24-18-12-6)70(78(89-76)91-80)104-58-44-34-28-22-16-10-4/h37-40,49-52H,7-36,41-48,53-62H2,1-6H3,(H2,87,88,89,90,91,92,93,94)
InChIKeyXNKJRVGECBZLDP-UHFFFAOYSA-N
MW1618.54 g/mol
LogP26.38
Rot. Bonds58

About 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione

2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione (PubChem CID 100969568) has the molecular formula C86H124N10O4S8 and a molecular weight of 1618.54 g/mol. Its IUPAC name is 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione
PubChem CID100969568
Molecular FormulaC86H124N10O4S8
Molecular Weight1618.54 g/mol
Exact Mass1616.76
IUPAC Name2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione
SMILESCCCCCCCCSC1=C(SCCCCCCCC)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCC)c4SCCCCCCCC)c(SCCCN2C(=O)c4ccccc4C2=O)c3SCCCN2C(=O)c3ccccc3C2=O)C(SCCCCCCCC)=C1SCCCCCCCC
InChIInChI=1S/C86H124N10O4S8/c1-7-13-19-25-31-41-55-101-67-68(102-56-42-32-26-20-14-8-2)76-87-75(67)88-77-69(103-57-43-33-27-21-15-9-3)71(105-59-45-35-29-23-17-11-5)79(90-77)92-81-73(107-61-47-53-95-83(97)63-49-37-38-50-64(63)84(95)98)74(108-62-48-54-96-85(99)65-51-39-40-52-66(65)86(96)100)82(94-81)93-80-72(106-60-46-36-30-24-18-12-6)70(78(89-76)91-80)104-58-44-34-28-22-16-10-4/h37-40,49-52H,7-36,41-48,53-62H2,1-6H3,(H2,87,88,89,90,91,92,93,94)
InChIKeyXNKJRVGECBZLDP-UHFFFAOYSA-N
XLogP26.38
TPSA183.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds58
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.54
LogP ≤ 526.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
CID 177396611
2-[3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 136685197
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288
11-[[5,9,10,14,15,19,20-heptakis(10-carboxydecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecanoic acid
CID 102196170
6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid
CID 102196169
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
5-octadecylsulfanyl-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 135618706
4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
CID 102500873
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione (CID 100969568) is 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione is CCCCCCCCSC1=C(SCCCCCCCC)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCC)c4SCCCCCCCC)c(SCCCN2C(=O)c4ccccc4C2=O)c3SCCCN2C(=O)c3ccccc3C2=O)C(SCCCCCCCC)=C1SCCCCCCCC.
What is the InChIKey of 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione?
The InChIKey is XNKJRVGECBZLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H124N10O4S8/c1-7-13-19-25-31-41-55-101-67-68(102-56-42-32-26-20-14-8-2)76-87-75(67)88-77-69(103-57-43-33-27-21-15-9-3)71(105-59-45-35-29-23-17-11-5)79(90-77)92-81-73(107-61-47-53-95-83(97)63-49-37-38-50-64(63)84(95)98)74(108-62-48-54-96-85(99)65-51-39-40-52-66(65)86(96)100)82(94-81)93-80-72(106-60-46-36-30-24-18-12-6)70(78(89-76)91-80)104-58-44-34-28-22-16-10-4/h37-40,49-52H,7-36,41-48,53-62H2,1-6H3,(H2,87,88,89,90,91,92,93,94).
What are the key properties of 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione?
2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione has a molecular weight of 1618.54 g/mol, XLogP of 26.38, 58 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 100969568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).