11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole

C45H26N4O2 — CID 165165805

About 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole

11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 165165805) has the molecular formula C45H26N4O2 and a molecular weight of 664.79 g/mol. Its IUPAC name is 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole
• PubChem CID: 165165805
• Molecular Formula: C45H26N4O2
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.27
• IUPAC Name: 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6cc7oc8ccccc8c7cc65)c34)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4O2/c1-3-12-27(13-4-1)43-46-44(28-14-5-2-6-15-28)48-45(47-43)29-22-23-32-40(24-29)51-39-21-11-19-36(42(32)39)49-35-18-9-7-16-30(35)33-26-41-34(25-37(33)49)31-17-8-10-20-38(31)50-41/h1-26H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
• InChIKey: YSPXNTQDRMVAHM-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 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole?

The IUPAC name of 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole (CID 165165805) is 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole.

What is the SMILES notation for 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole?

The canonical SMILES for 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3cccc(-n5c6ccccc6c6cc7oc8ccccc8c7cc65)c34)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole?

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

What are the key properties of 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole?

11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole 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 11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 165165805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).