5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene

C71H41N7O2S2 — CID 135243332

About 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene

5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene (PubChem CID 135243332) has the molecular formula C71H41N7O2S2 and a molecular weight of 1088.29 g/mol. Its IUPAC name is 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene.

Molecular Properties

• Compound Name: 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
• PubChem CID: 135243332
• Molecular Formula: C71H41N7O2S2
• Molecular Weight: 1088.29 g/mol
• Exact Mass: 1087.28
• IUPAC Name: 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
• SMILES: c1ccc(-c2nnc(-c3ccc4c(c3)c3c5sc6ccccc6c5oc3n4-c3cccc(-c4ccc5c(c4)nc(-c4ccc6c(c4)c4c7sc8ccccc8c7oc4n6-c4ccccc4)n5-c4ccccc4)c3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C71H41N7O2S2/c1-5-18-42(19-6-1)68-73-74-69(78(68)49-25-11-4-12-26-49)46-34-36-57-54(40-46)62-66-64(52-29-14-16-31-60(52)82-66)80-71(62)77(57)50-27-17-20-43(38-50)44-32-37-58-55(41-44)72-67(75(58)47-21-7-2-8-22-47)45-33-35-56-53(39-45)61-65-63(51-28-13-15-30-59(51)81-65)79-70(61)76(56)48-23-9-3-10-24-48/h1-41H
• InChIKey: NQYZIBGHJMGSGZ-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 84.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.29
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The IUPAC name of 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene (CID 135243332) is 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene.

What is the SMILES notation for 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The canonical SMILES for 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene is c1ccc(-c2nnc(-c3ccc4c(c3)c3c5sc6ccccc6c5oc3n4-c3cccc(-c4ccc5c(c4)nc(-c4ccc6c(c4)c4c7sc8ccccc8c7oc4n6-c4ccccc4)n5-c4ccccc4)c3)n2-c2ccccc2)cc1.

What is the InChIKey of 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

The InChIKey is NQYZIBGHJMGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H41N7O2S2/c1-5-18-42(19-6-1)68-73-74-69(78(68)49-25-11-4-12-26-49)46-34-36-57-54(40-46)62-66-64(52-29-14-16-31-60(52)82-66)80-71(62)77(57)50-27-17-20-43(38-50)44-32-37-58-55(41-44)72-67(75(58)47-21-7-2-8-22-47)45-33-35-56-53(39-45)61-65-63(51-28-13-15-30-59(51)81-65)79-70(61)76(56)48-23-9-3-10-24-48/h1-41H.

What are the key properties of 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene?

5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene has a molecular weight of 1088.29 g/mol, XLogP of 19.39, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,5-diphenyl-1,2,4-triazol-3-yl)-9-[3-[1-phenyl-2-(9-phenyl-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaen-5-yl)benzimidazol-5-yl]phenyl]-11-oxa-19-thia-9-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene is sourced from PubChem (CID 135243332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).