1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C45H28N4O — CID 177113541

About 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 177113541) has the molecular formula C45H28N4O and a molecular weight of 649.80 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 177113541
• Molecular Formula: C45H28N4O
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.28
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5oc5ccccc56)n4)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)43-46-44(38-19-11-18-37-36-17-8-10-21-41(36)50-42(37)38)48-45(47-43)49-39-20-9-7-16-34(39)35-27-26-33(28-40(35)49)30-14-5-2-6-15-30/h1-28H/i2D,5D,6D,7D,9D,14D,15D,16D,20D
• InChIKey: VKDJXYDJRKCKBE-YHVFERAMSA-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	649.80
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 177113541) is 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc6c5oc5ccccc56)n4)c3c2)c([2H])c1[2H].

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

The InChIKey is VKDJXYDJRKCKBE-YHVFERAMSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)43-46-44(38-19-11-18-37-36-17-8-10-21-41(36)50-42(37)38)48-45(47-43)49-39-20-9-7-16-34(39)35-27-26-33(28-40(35)49)30-14-5-2-6-15-30/h1-28H/i2D,5D,6D,7D,9D,14D,15D,16D,20D.

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

1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 649.80 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 1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 177113541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).