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

C45H28N4O — CID 177113440

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

1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 177113440) has the molecular formula C45H28N4O and a molecular weight of 649.80 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 177113440
• Molecular Formula: C45H28N4O
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.28
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2c2c([2H])c([2H])c([2H])c([2H])c2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6ccccc6c5c4)n3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-3-13-29(14-4-1)34-21-12-23-39-42(34)36-20-7-9-22-38(36)49(39)33-18-11-17-31(27-33)44-46-43(30-15-5-2-6-16-30)47-45(48-44)32-25-26-41-37(28-32)35-19-8-10-24-40(35)50-41/h1-28H/i1D,3D,4D,7D,9D,13D,14D,20D,22D
• InChIKey: FUBAURFIGGPJRT-RRVIARGTSA-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-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole?

The IUPAC name of 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 177113440) is 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3c2c2c([2H])c([2H])c([2H])c([2H])c2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6ccccc6c5c4)n3)c2)c([2H])c1[2H].

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

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

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

1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(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-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 177113440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).