6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene

C138H69N3O3S9 — CID 158342594

About 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene

6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene (PubChem CID 158342594) has the molecular formula C138H69N3O3S9 and a molecular weight of 2105.69 g/mol. Its IUPAC name is 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene
• PubChem CID: 158342594
• Molecular Formula: C138H69N3O3S9
• Molecular Weight: 2105.69 g/mol
• Exact Mass: 2103.28
• IUPAC Name: 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene
• SMILES: c1cc2c(s1)c1sccc1c1c2c2c3ccsc3c3sccc3c2c2c3ccsc3c3sccc3c12.c1ccc2c(c1)c1[nH]ccc1c1c3c4ccccc4c4[nH]ccc4c3c3c4ccccc4c4[nH]ccc4c3c21.c1ccc2c(c1)c1occc1c1c3c4ccccc4c4occc4c3c3c4ccccc4c4occc4c3c21.c1ccc2c(c1)c1sccc1c1c3c4ccccc4c4sccc4c3c3c4ccccc4c4sccc4c3c21
• InChI: InChI=1S/C36H21N3.C36H18O3.C36H18S3.C30H12S6/c3*1-4-10-22-19(7-1)28-31(25-13-16-37-34(22)25)29-21-9-3-6-12-24(21)36-27(15-18-39-36)33(29)30-20-8-2-5-11-23(20)35-26(32(28)30)14-17-38-35;1-7-31-25-13(1)19-20(14-2-8-32-26(14)25)22-16-4-11-35-29(16)30-18(6-12-36-30)24(22)23-17-5-10-34-28(17)27-15(21(19)23)3-9-33-27/h1-18,37-39H;2*1-18H;1-12H
• InChIKey: GRIMKZXWRJRQBW-UHFFFAOYSA-N
• XLogP: 45.58
• TPSA: 86.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.69
LogP ≤ 5	45.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene?

The IUPAC name of 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene (CID 158342594) is 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene.

What is the SMILES notation for 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene?

The canonical SMILES for 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene is c1cc2c(s1)c1sccc1c1c2c2c3ccsc3c3sccc3c2c2c3ccsc3c3sccc3c12.c1ccc2c(c1)c1[nH]ccc1c1c3c4ccccc4c4[nH]ccc4c3c3c4ccccc4c4[nH]ccc4c3c21.c1ccc2c(c1)c1occc1c1c3c4ccccc4c4occc4c3c3c4ccccc4c4occc4c3c21.c1ccc2c(c1)c1sccc1c1c3c4ccccc4c4sccc4c3c3c4ccccc4c4sccc4c3c21.

What is the InChIKey of 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene?

The InChIKey is GRIMKZXWRJRQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3.C36H18O3.C36H18S3.C30H12S6/c3*1-4-10-22-19(7-1)28-31(25-13-16-37-34(22)25)29-21-9-3-6-12-24(21)36-27(15-18-39-36)33(29)30-20-8-2-5-11-23(20)35-26(32(28)30)14-17-38-35;1-7-31-25-13(1)19-20(14-2-8-32-26(14)25)22-16-4-11-35-29(16)30-18(6-12-36-30)24(22)23-17-5-10-34-28(17)27-15(21(19)23)3-9-33-27/h1-18,37-39H;2*1-18H;1-12H.

What are the key properties of 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene?

6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene has a molecular weight of 2105.69 g/mol, XLogP of 45.58, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9,18,21,30,33-hexathiadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene;6,19,32-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trioxadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene;6,19,32-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,3(7),4,8,10,12,14,16(20),17,21,23,25,27,29(33),30,34,36,38-octadecaene is sourced from PubChem (CID 158342594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).