12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C59H36N4O — CID 146491297

About 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 146491297) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 146491297
• Molecular Formula: C59H36N4O
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.29
• IUPAC Name: 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-n6c7cc(-c8ccccc8)c8ccccc8c7c7c8ccccc8c(-c8ccccc8)cc76)cccc5c34)n2)cc1
• InChI: InChI=1S/C59H36N4O/c1-5-19-37(20-6-1)47-35-50-54(43-29-15-13-27-41(43)47)55-44-30-16-14-28-42(44)48(38-21-7-2-8-22-38)36-51(55)63(50)49-33-17-31-45-53-46(32-18-34-52(53)64-56(45)49)59-61-57(39-23-9-3-10-24-39)60-58(62-59)40-25-11-4-12-26-40/h1-36H
• InChIKey: AEZMEZKQEFOKHP-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 146491297) is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-n6c7cc(-c8ccccc8)c8ccccc8c7c7c8ccccc8c(-c8ccccc8)cc76)cccc5c34)n2)cc1.

What is the InChIKey of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is AEZMEZKQEFOKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4O/c1-5-19-37(20-6-1)47-35-50-54(43-29-15-13-27-41(43)47)55-44-30-16-14-28-42(44)48(38-21-7-2-8-22-38)36-51(55)63(50)49-33-17-31-45-53-46(32-18-34-52(53)64-56(45)49)59-61-57(39-23-9-3-10-24-39)60-58(62-59)40-25-11-4-12-26-40/h1-36H.

What are the key properties of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 816.96 g/mol, XLogP of 15.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 146491297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).