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

C45H28N4O — CID 168770415

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

9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole (PubChem CID 168770415) has the molecular formula C45H28N4O and a molecular weight of 645.78 g/mol. Its IUPAC name is 9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
• PubChem CID: 168770415
• Molecular Formula: C45H28N4O
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.26
• IUPAC Name: 9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4cc(-n6c7ccccc7c7ccccc76)ccc45)n3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)44-46-43(30-14-5-2-6-15-30)47-45(48-44)33-22-24-37-38-25-23-34(28-42(38)50-41(37)27-33)49-39-20-9-7-18-35(39)36-19-8-10-21-40(36)49/h1-28H/i1D,3D,4D,12D,13D
• InChIKey: DGVKZAWKAMXKSH-ZILYGSRPSA-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	645.78
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole (CID 168770415) is 9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole.

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

The canonical SMILES for 9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4cc(-n6c7ccccc7c7ccccc76)ccc45)n3)c2)c([2H])c1[2H].

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

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

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

9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole has a molecular weight of 645.78 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 9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole is sourced from PubChem (CID 168770415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).