5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline

C32H25BN2Si — CID 168759508

About 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline

5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 168759508) has the molecular formula C32H25BN2Si and a molecular weight of 476.46 g/mol. Its IUPAC name is 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 168759508
• Molecular Formula: C32H25BN2Si
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.19
• IUPAC Name: 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: C[Si]1(C)c2ccccc2N(B2c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccccc21
• InChI: InChI=1S/C32H25BN2Si/c1-36(2)30-20-9-7-18-28(30)35(29-19-8-10-21-31(29)36)33-24-14-4-6-17-27(24)34-26-16-5-3-12-22(26)23-13-11-15-25(33)32(23)34/h3-21H,1-2H3
• InChIKey: GBCSUBDGJLLXFF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 168759508) is 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline is C[Si]1(C)c2ccccc2N(B2c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccccc21.

What is the InChIKey of 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is GBCSUBDGJLLXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BN2Si/c1-36(2)30-20-9-7-18-28(30)35(29-19-8-10-21-31(29)36)33-24-14-4-6-17-27(24)34-26-16-5-3-12-22(26)23-13-11-15-25(33)32(23)34/h3-21H,1-2H3.

What are the key properties of 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline?

5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 476.46 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 168759508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).