12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C57H34N4OS — CID 155382756

About 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 155382756) has the molecular formula C57H34N4OS and a molecular weight of 822.99 g/mol. Its IUPAC name is 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 155382756
• Molecular Formula: C57H34N4OS
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.25
• IUPAC Name: 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: C1=c2ccc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)cc2=C2c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)c3OC2C1
• InChI: InChI=1S/C57H34N4OS/c1-2-13-35(14-3-1)55-58-56(43-20-11-23-50-52(43)41-18-8-9-22-49(41)63-50)60-57(59-55)44-21-10-19-42-51-45-32-38(27-24-34(45)26-29-48(51)62-54(42)44)61-47-31-37-16-5-4-15-36(37)30-46(47)40-28-25-33-12-6-7-17-39(33)53(40)61/h1-28,30-32,48H,29H2
• InChIKey: IEZJJIQEUJASCS-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 52.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 155382756) is 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is C1=c2ccc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)cc2=C2c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc6sc7ccccc7c56)n4)c3OC2C1.

What is the InChIKey of 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is IEZJJIQEUJASCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4OS/c1-2-13-35(14-3-1)55-58-56(43-20-11-23-50-52(43)41-18-8-9-22-49(41)63-50)60-57(59-55)44-21-10-19-42-51-45-32-38(27-24-34(45)26-29-48(51)62-54(42)44)61-47-31-37-16-5-4-15-36(37)30-46(47)40-28-25-33-12-6-7-17-39(33)53(40)61/h1-28,30-32,48H,29H2.

What are the key properties of 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 822.99 g/mol, XLogP of 12.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6,6a-dihydronaphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 155382756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).