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

C45H28N4O — CID 168770588

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

3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole (PubChem CID 168770588) has the molecular formula C45H28N4O and a molecular weight of 645.78 g/mol. Its IUPAC name is 3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
• PubChem CID: 168770588
• Molecular Formula: C45H28N4O
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.26
• IUPAC Name: 3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-4-14-29(15-5-1)43-46-44(30-16-6-2-7-17-30)48-45(47-43)36-23-13-25-40-41(36)35-22-12-21-33(42(35)50-40)31-26-27-39-37(28-31)34-20-10-11-24-38(34)49(39)32-18-8-3-9-19-32/h1-28H/i1D,4D,5D,14D,15D
• InChIKey: DAFBCESTXZOMEB-KMIUACPRSA-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 3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole (CID 168770588) is 3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4oc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc5c34)n2)c([2H])c1[2H].

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

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

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

3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole 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 3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 168770588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).