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

C42H37N5OSe — CID 168840598

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

8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine (PubChem CID 168840598) has the molecular formula C42H37N5OSe and a molecular weight of 706.75 g/mol. Its IUPAC name is 8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine.

Molecular Properties

• Compound Name: 8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine
• PubChem CID: 168840598
• Molecular Formula: C42H37N5OSe
• Molecular Weight: 706.75 g/mol
• Exact Mass: 707.22
• IUPAC Name: 8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine
• SMILES: Cc1cc(N2c3cc(Oc4cccc(N5C=CN(c6ccccc6C(C)(C)C)C5)c4)ccc3[Se]c3cccnc32)ncc1-c1ccccc1
• InChI: InChI=1S/C42H37N5OSe/c1-29-24-40(44-27-34(29)30-12-6-5-7-13-30)47-37-26-33(19-20-38(37)49-39-18-11-21-43-41(39)47)48-32-15-10-14-31(25-32)45-22-23-46(28-45)36-17-9-8-16-35(36)42(2,3)4/h5-27H,28H2,1-4H3
• InChIKey: JAJGAMQVTZYUMT-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.75
LogP ≤ 5	8.74
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 8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine?

The IUPAC name of 8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine (CID 168840598) is 8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine.

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

The canonical SMILES for 8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine is Cc1cc(N2c3cc(Oc4cccc(N5C=CN(c6ccccc6C(C)(C)C)C5)c4)ccc3[Se]c3cccnc32)ncc1-c1ccccc1.

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

The InChIKey is JAJGAMQVTZYUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N5OSe/c1-29-24-40(44-27-34(29)30-12-6-5-7-13-30)47-37-26-33(19-20-38(37)49-39-18-11-21-43-41(39)47)48-32-15-10-14-31(25-32)45-22-23-46(28-45)36-17-9-8-16-35(36)42(2,3)4/h5-27H,28H2,1-4H3.

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

8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine has a molecular weight of 706.75 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-(2-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-10-(4-methyl-5-phenyl-2-pyridinyl)pyrido[3,2-b][1,4]benzoselenazine is sourced from PubChem (CID 168840598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).