5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline

C34H32BNSi2 — CID 168759753

About 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline

5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline (PubChem CID 168759753) has the molecular formula C34H32BNSi2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline
• PubChem CID: 168759753
• Molecular Formula: C34H32BNSi2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.22
• IUPAC Name: 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline
• SMILES: C[Si]1(C)c2ccccc2B(N2c3ccccc3[Si](C)(C)c3cccc(-c4ccccc4)c32)c2ccccc21
• InChI: InChI=1S/C34H32BNSi2/c1-37(2)30-21-11-8-18-27(30)35(28-19-9-12-22-31(28)37)36-29-20-10-13-23-32(29)38(3,4)33-24-14-17-26(34(33)36)25-15-6-5-7-16-25/h5-24H,1-4H3
• InChIKey: AKYIHUABIDRBRO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline (CID 168759753) is 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2B(N2c3ccccc3[Si](C)(C)c3cccc(-c4ccccc4)c32)c2ccccc21.

What is the InChIKey of 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline?

The InChIKey is AKYIHUABIDRBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BNSi2/c1-37(2)30-21-11-8-18-27(30)35(28-19-9-12-22-31(28)37)36-29-20-10-13-23-32(29)38(3,4)33-24-14-17-26(34(33)36)25-15-6-5-7-16-25/h5-24H,1-4H3.

What are the key properties of 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline?

5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline has a molecular weight of 521.62 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5,5-dimethylbenzo[b][1,4]benzosilaborinin-10-yl)-10,10-dimethyl-4-phenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 168759753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).