7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine

C49H45N5OSe — CID 168840526

About 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine

7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine (PubChem CID 168840526) has the molecular formula C49H45N5OSe and a molecular weight of 798.89 g/mol. Its IUPAC name is 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine.

Molecular Properties

• Compound Name: 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine
• PubChem CID: 168840526
• Molecular Formula: C49H45N5OSe
• Molecular Weight: 798.89 g/mol
• Exact Mass: 799.28
• IUPAC Name: 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine
• SMILES: CC(C)(C)c1cccc(N2CN(c3cccc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccncc4[Se]5)c3)c3ccc(-c4ccccc4)cc32)c1
• InChI: InChI=1S/C49H45N5OSe/c1-48(2,3)35-14-10-15-37(27-35)53-32-52(41-20-18-34(26-43(41)53)33-12-8-7-9-13-33)38-16-11-17-39(29-38)55-40-19-21-45-44(30-40)54(42-23-24-50-31-46(42)56-45)47-28-36(22-25-51-47)49(4,5)6/h7-31H,32H2,1-6H3
• InChIKey: JHTAOAPPIRNESJ-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.89
LogP ≤ 5	11.22
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 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine?

The IUPAC name of 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine (CID 168840526) is 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine.

What is the SMILES notation for 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine?

The canonical SMILES for 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine is CC(C)(C)c1cccc(N2CN(c3cccc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccncc4[Se]5)c3)c3ccc(-c4ccccc4)cc32)c1.

What is the InChIKey of 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine?

The InChIKey is JHTAOAPPIRNESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N5OSe/c1-48(2,3)35-14-10-15-37(27-35)53-32-52(41-20-18-34(26-43(41)53)33-12-8-7-9-13-33)38-16-11-17-39(29-38)55-40-19-21-45-44(30-40)54(42-23-24-50-31-46(42)56-45)47-28-36(22-25-51-47)49(4,5)6/h7-31H,32H2,1-6H3.

What are the key properties of 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine?

7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine has a molecular weight of 798.89 g/mol, XLogP of 11.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-(3-tert-butylphenyl)-5-phenyl-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)pyrido[3,4-b][1,4]benzoselenazine is sourced from PubChem (CID 168840526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).