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

C51H32N4O — CID 168769843

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

3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole (PubChem CID 168769843) has the molecular formula C51H32N4O and a molecular weight of 721.87 g/mol. Its IUPAC name is 3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole
• PubChem CID: 168769843
• Molecular Formula: C51H32N4O
• Molecular Weight: 721.87 g/mol
• Exact Mass: 721.29
• IUPAC Name: 3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc6c5c4)n3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C51H32N4O/c1-4-12-33(13-5-1)34-20-22-36(23-21-34)50-52-49(35-14-6-2-7-15-35)53-51(54-50)39-26-29-47-44(31-39)42-27-24-38(32-48(42)56-47)37-25-28-46-43(30-37)41-18-10-11-19-45(41)55(46)40-16-8-3-9-17-40/h1-32H/i1D,4D,5D,12D,13D
• InChIKey: SRQJZEWRUMRIIB-RJUHWWGZSA-N
• XLogP: 13.20
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.87
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole (CID 168769843) is 3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc6c5c4)n3)cc2)c([2H])c1[2H].

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

The InChIKey is SRQJZEWRUMRIIB-RJUHWWGZSA-N. The full InChI is InChI=1S/C51H32N4O/c1-4-12-33(13-5-1)34-20-22-36(23-21-34)50-52-49(35-14-6-2-7-15-35)53-51(54-50)39-26-29-47-44(31-39)42-27-24-38(32-48(42)56-47)37-25-28-46-43(30-37)41-18-10-11-19-45(41)55(46)40-16-8-3-9-17-40/h1-32H/i1D,4D,5D,12D,13D.

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

3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole has a molecular weight of 721.87 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 168769843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).