9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole

C45H28N4O — CID 168769877

About 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole

9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole (PubChem CID 168769877) has the molecular formula C45H28N4O and a molecular weight of 645.78 g/mol. Its IUPAC name is 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole
• PubChem CID: 168769877
• Molecular Formula: C45H28N4O
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.26
• IUPAC Name: 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4oc5c(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)cccc5c4c3)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-4-13-29(14-5-1)32-23-25-39-36(27-32)34-19-10-11-21-38(34)49(39)40-22-12-20-35-37-28-33(24-26-41(37)50-42(35)40)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28H/i2D,6D,7D,15D,16D
• InChIKey: INBUGSGQEBMURU-RGKSOHIZSA-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-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole?

The IUPAC name of 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole (CID 168769877) is 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole.

What is the SMILES notation for 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole?

The canonical SMILES for 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4oc5c(-n6c7ccccc7c7cc(-c8ccccc8)ccc76)cccc5c4c3)n2)c([2H])c1[2H].

What is the InChIKey of 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole?

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

What are the key properties of 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole?

9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-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 9-[8-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-3-phenylcarbazole is sourced from PubChem (CID 168769877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).