10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine

C33H27N5OSe — CID 168840604

About 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine

10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine (PubChem CID 168840604) has the molecular formula C33H27N5OSe and a molecular weight of 591.59 g/mol. Its IUPAC name is 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine.

Molecular Properties

• Compound Name: 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine
• PubChem CID: 168840604
• Molecular Formula: C33H27N5OSe
• Molecular Weight: 591.59 g/mol
• Exact Mass: 592.16
• IUPAC Name: 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine
• SMILES: [2H]C([2H])([2H])N1C=CN(c2cccc(Oc3ccc4c(c3)N(c3cc(C)c(-c5ccccc5)cn3)c3cnccc3[Se]4)c2)C1
• InChI: InChI=1S/C33H27N5OSe/c1-23-17-33(35-20-28(23)24-7-4-3-5-8-24)38-29-19-27(11-12-31(29)40-32-13-14-34-21-30(32)38)39-26-10-6-9-25(18-26)37-16-15-36(2)22-37/h3-21H,22H2,1-2H3/i2D3
• InChIKey: VZEXWDJLGKLCQC-BMSJAHLVSA-N
• XLogP: 5.86
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine?

The IUPAC name of 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine (CID 168840604) is 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine.

What is the SMILES notation for 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine?

The canonical SMILES for 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine is [2H]C([2H])([2H])N1C=CN(c2cccc(Oc3ccc4c(c3)N(c3cc(C)c(-c5ccccc5)cn3)c3cnccc3[Se]4)c2)C1.

What is the InChIKey of 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine?

The InChIKey is VZEXWDJLGKLCQC-BMSJAHLVSA-N. The full InChI is InChI=1S/C33H27N5OSe/c1-23-17-33(35-20-28(23)24-7-4-3-5-8-24)38-29-19-27(11-12-31(29)40-32-13-14-34-21-30(32)38)39-26-10-6-9-25(18-26)37-16-15-36(2)22-37/h3-21H,22H2,1-2H3/i2D3.

What are the key properties of 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine?

10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine has a molecular weight of 591.59 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-methyl-5-phenyl-2-pyridinyl)-8-[3-[3-(trideuteriomethyl)-2H-imidazol-1-yl]phenoxy]pyrido[4,3-b][1,4]benzoselenazine is sourced from PubChem (CID 168840604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).