5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole

C40H28N6OSi — CID 167413378

About 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole

5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 167413378) has the molecular formula C40H28N6OSi and a molecular weight of 642.83 g/mol. Its IUPAC name is 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 167413378
• Molecular Formula: C40H28N6OSi
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.25
• IUPAC Name: 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole
• SMILES: [2H]C([2H])([2H])[Si]1(C([2H])([2H])[2H])c2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc2Oc2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc21
• InChI: InChI=1S/C40H28N6OSi/c1-48(2)37-22-20-25(43-31-15-7-9-17-33(31)45-29-13-5-3-11-27(29)41-39(43)45)23-36(37)47-35-21-19-26(24-38(35)48)44-32-16-8-10-18-34(32)46-30-14-6-4-12-28(30)42-40(44)46/h3-24H,1-2H3/i1D3,2D3
• InChIKey: ABHSKYRZEDZPKX-WFGJKAKNSA-N
• XLogP: 8.10
• TPSA: 53.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole (CID 167413378) is 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole is [2H]C([2H])([2H])[Si]1(C([2H])([2H])[2H])c2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc2Oc2ccc(-n3c4ccccc4n4c5ccccc5nc34)cc21.

What is the InChIKey of 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is ABHSKYRZEDZPKX-WFGJKAKNSA-N. The full InChI is InChI=1S/C40H28N6OSi/c1-48(2)37-22-20-25(43-31-15-7-9-17-33(31)45-29-13-5-3-11-27(29)41-39(43)45)23-36(37)47-35-21-19-26(24-38(35)48)44-32-16-8-10-18-34(32)46-30-14-6-4-12-28(30)42-40(44)46/h3-24H,1-2H3/i1D3,2D3.

What are the key properties of 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole?

5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 642.83 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-7-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 167413378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).