2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole

C45H29N5OSi — CID 171449921

About 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole

2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole (PubChem CID 171449921) has the molecular formula C45H29N5OSi and a molecular weight of 683.85 g/mol. Its IUPAC name is 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 171449921
• Molecular Formula: C45H29N5OSi
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.21
• IUPAC Name: 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc(-n2c(-c3cccc([Si]4(c5cccc(-c6nc7ccccc7o6)c5)c5ccccc5-c5nc6ccccc6n54)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C45H29N5OSi/c1-2-16-32(17-3-1)49-39-24-8-5-21-36(39)46-43(49)30-14-12-18-33(28-30)52(34-19-13-15-31(29-34)45-48-38-23-7-10-26-41(38)51-45)42-27-11-4-20-35(42)44-47-37-22-6-9-25-40(37)50(44)52/h1-29H
• InChIKey: YFSMOENKBHSMTG-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	8.35
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 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole (CID 171449921) is 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole is c1ccc(-n2c(-c3cccc([Si]4(c5cccc(-c6nc7ccccc7o6)c5)c5ccccc5-c5nc6ccccc6n54)c3)nc3ccccc32)cc1.

What is the InChIKey of 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole?

The InChIKey is YFSMOENKBHSMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5OSi/c1-2-16-32(17-3-1)49-39-24-8-5-21-36(39)46-43(49)30-14-12-18-33(28-30)52(34-19-13-15-31(29-34)45-48-38-23-7-10-26-41(38)51-45)42-27-11-4-20-35(42)44-47-37-22-6-9-25-40(37)50(44)52/h1-29H.

What are the key properties of 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole?

2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole has a molecular weight of 683.85 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 171449921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).