18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C108H56Br2Cl4N12S6 — CID 162180636

About 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 162180636) has the molecular formula C108H56Br2Cl4N12S6 and a molecular weight of 2015.74 g/mol. Its IUPAC name is 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 162180636
• Molecular Formula: C108H56Br2Cl4N12S6
• Molecular Weight: 2015.74 g/mol
• Exact Mass: 2010.02
• IUPAC Name: 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: Brc1cnc2c(n1)sc1c3ccccc3c3ccccc3c21.Brc1cnc2c(n1)sc1ccc3ccccc3c12.Clc1cccc(-c2cnc3c(n2)sc2c4ccccc4c4ccccc4c32)c1.Clc1cccc(-c2cnc3c(n2)sc2ccc4ccccc4c23)c1.Clc1cnc2c(n1)sc1c3ccccc3c3ccccc3c21.Clc1cnc2c(n1)sc1ccc3ccccc3c12
• InChI: InChI=1S/C24H13ClN2S.C20H11ClN2S.C18H9BrN2S.C18H9ClN2S.C14H7BrN2S.C14H7ClN2S/c25-15-7-5-6-14(12-15)20-13-26-22-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)23(21)28-24(22)27-20;21-14-6-3-5-13(10-14)16-11-22-19-18-15-7-2-1-4-12(15)8-9-17(18)24-20(19)23-16;2*19-14-9-20-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)17(15)22-18(16)21-14;2*15-11-7-16-13-12-9-4-2-1-3-8(9)5-6-10(12)18-14(13)17-11/h1-13H;1-11H;2*1-9H;2*1-7H
• InChIKey: ZOYUUNZMAJSRNV-UHFFFAOYSA-N
• XLogP: 34.92
• TPSA: 154.68 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.74
LogP ≤ 5	34.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 162180636) is 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Brc1cnc2c(n1)sc1c3ccccc3c3ccccc3c21.Brc1cnc2c(n1)sc1ccc3ccccc3c12.Clc1cccc(-c2cnc3c(n2)sc2c4ccccc4c4ccccc4c32)c1.Clc1cccc(-c2cnc3c(n2)sc2ccc4ccccc4c23)c1.Clc1cnc2c(n1)sc1c3ccccc3c3ccccc3c21.Clc1cnc2c(n1)sc1ccc3ccccc3c12.

What is the InChIKey of 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is ZOYUUNZMAJSRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClN2S.C20H11ClN2S.C18H9BrN2S.C18H9ClN2S.C14H7BrN2S.C14H7ClN2S/c25-15-7-5-6-14(12-15)20-13-26-22-21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)23(21)28-24(22)27-20;21-14-6-3-5-13(10-14)16-11-22-19-18-15-7-2-1-4-12(15)8-9-17(18)24-20(19)23-16;2*19-14-9-20-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)17(15)22-18(16)21-14;2*15-11-7-16-13-12-9-4-2-1-3-8(9)5-6-10(12)18-14(13)17-11/h1-13H;1-11H;2*1-9H;2*1-7H.

What are the key properties of 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 2015.74 g/mol, XLogP of 34.92, 2 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 18-bromo-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-bromo-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-(3-chlorophenyl)-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;14-chloro-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 162180636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).