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

C51H31N3O2 — CID 140946634

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

2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 140946634) has the molecular formula C51H31N3O2 and a molecular weight of 722.86 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 140946634
• Molecular Formula: C51H31N3O2
• Molecular Weight: 722.86 g/mol
• Exact Mass: 722.27
• IUPAC Name: 2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8cccc9c8oc8ccccc89)n7)c6c5c4)cc3)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C51H31N3O2/c1-3-11-32(12-4-1)33-21-23-34(24-22-33)35-25-27-36(28-26-35)38-29-30-45-43(31-38)47-41(17-10-20-46(47)55-45)50-52-49(37-13-5-2-6-14-37)53-51(54-50)42-18-9-16-40-39-15-7-8-19-44(39)56-48(40)42/h1-31H/i1D,3D,4D,11D,12D
• InChIKey: KVNUEOWFOGKLDG-KTRFVSTQSA-N
• XLogP: 13.67
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.86
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (CID 140946634) is 2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8cccc9c8oc8ccccc89)n7)c6c5c4)cc3)cc2)c([2H])c1[2H].

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

The InChIKey is KVNUEOWFOGKLDG-KTRFVSTQSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-3-11-32(12-4-1)33-21-23-34(24-22-33)35-25-27-36(28-26-35)38-29-30-45-43(31-38)47-41(17-10-20-46(47)55-45)50-52-49(37-13-5-2-6-14-37)53-51(54-50)42-18-9-16-40-39-15-7-8-19-44(39)56-48(40)42/h1-31H/i1D,3D,4D,11D,12D.

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

2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 722.86 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 140946634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).