1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole

C45H28N4O — CID 177129453

About 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole

1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole (PubChem CID 177129453) has the molecular formula C45H28N4O and a molecular weight of 668.92 g/mol. Its IUPAC name is 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole.

Molecular Properties

• Compound Name: 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole
• PubChem CID: 177129453
• Molecular Formula: C45H28N4O
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.40
• IUPAC Name: 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5c([2H])c([2H])c([2H])c6oc7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c([2H])c([2H])c7c56)c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-4-15-29(16-5-1)32-22-12-24-35-40-38(27-14-28-39(40)50-42(32)35)49-37-26-11-10-21-33(37)34-23-13-25-36(41(34)49)45-47-43(30-17-6-2-7-18-30)46-44(48-45)31-19-8-3-9-20-31/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: YUGQDKLCSAQWKB-XLKZZZAPSA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole?

The IUPAC name of 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole (CID 177129453) is 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole.

What is the SMILES notation for 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole?

The canonical SMILES for 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5c([2H])c([2H])c([2H])c6oc7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c([2H])c([2H])c([2H])c7c56)c34)n2)c([2H])c1[2H].

What is the InChIKey of 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole?

The InChIKey is YUGQDKLCSAQWKB-XLKZZZAPSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-15-29(16-5-1)32-22-12-24-35-40-38(27-14-28-39(40)50-42(32)35)49-37-26-11-10-21-33(37)34-23-13-25-36(41(34)49)45-47-43(30-17-6-2-7-18-30)46-44(48-45)31-19-8-3-9-20-31/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

What are the key properties of 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole?

1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole has a molecular weight of 668.92 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2,3,4,5,6,7,8-heptadeuterio-9-[2,3,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]carbazole is sourced from PubChem (CID 177129453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).