14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C45H26N4O2 — CID 164933134

About 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164933134) has the molecular formula C45H26N4O2 and a molecular weight of 664.79 g/mol. Its IUPAC name is 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 164933134
• Molecular Formula: C45H26N4O2
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.27
• IUPAC Name: 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4O2/c1-3-12-27(13-4-1)30-18-11-21-37-40(30)33-23-22-29(26-39(33)51-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-34-19-9-7-16-31(34)41-35(49)24-25-38-42(41)32-17-8-10-20-36(32)50-38/h1-26H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
• InChIKey: UZVAXMMYWRASSI-RXOJMXQBSA-N
• XLogP: 11.77
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 164933134) is 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4ccccc4c4c5c(ccc43)oc3ccccc35)n2)c([2H])c1[2H].

What is the InChIKey of 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is UZVAXMMYWRASSI-RXOJMXQBSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-3-12-27(13-4-1)30-18-11-21-37-40(30)33-23-22-29(26-39(33)51-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-34-19-9-7-16-31(34)41-35(49)24-25-38-42(41)32-17-8-10-20-36(32)50-38/h1-26H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D.

What are the key properties of 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 664.79 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 164933134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).