9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene

C55H30N4OS — CID 134300954

About 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene

9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene (PubChem CID 134300954) has the molecular formula C55H30N4OS and a molecular weight of 794.94 g/mol. Its IUPAC name is 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
• PubChem CID: 134300954
• Molecular Formula: C55H30N4OS
• Molecular Weight: 794.94 g/mol
• Exact Mass: 794.21
• IUPAC Name: 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene
• SMILES: c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-n3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4c4c5cccc6c5c(cc43)-c3ccccc3-6)n2)cc1
• InChI: InChI=1S/C55H30N4OS/c1-2-11-31(12-3-1)53-56-54(34-22-25-48-41(29-34)37-15-6-8-19-47(37)60-48)58-55(57-53)59-45-24-21-32(33-23-26-50-42(27-33)38-16-7-9-20-49(38)61-50)28-44(45)52-40-18-10-17-39-35-13-4-5-14-36(35)43(51(39)40)30-46(52)59/h1-30H
• InChIKey: GCFUIMOPSNZPMO-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.94
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene?

The IUPAC name of 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene (CID 134300954) is 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene.

What is the SMILES notation for 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene?

The canonical SMILES for 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-n3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4c4c5cccc6c5c(cc43)-c3ccccc3-6)n2)cc1.

What is the InChIKey of 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene?

The InChIKey is GCFUIMOPSNZPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30N4OS/c1-2-11-31(12-3-1)53-56-54(34-22-25-48-41(29-34)37-15-6-8-19-47(37)60-48)58-55(57-53)59-45-24-21-32(33-23-26-50-42(27-33)38-16-7-9-20-49(38)61-50)28-44(45)52-40-18-10-17-39-35-13-4-5-14-36(35)43(51(39)40)30-46(52)59/h1-30H.

What are the key properties of 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene?

9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene has a molecular weight of 794.94 g/mol, XLogP of 15.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 134300954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).