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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline

C33H27BN2Si — CID 168759658

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)-4,10,10-trimethylbenzo[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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline (PubChem CID 168759658) has the molecular formula C33H27BN2Si and a molecular weight of 490.49 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)-4,10,10-trimethylbenzo[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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 168759658
• Molecular Formula: C33H27BN2Si
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.20
• 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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline
• SMILES: Cc1cccc2c1N(B1c3ccccc3-n3c4ccccc4c4cccc1c43)c1ccccc1[Si]2(C)C
• InChI: InChI=1S/C33H27BN2Si/c1-22-12-10-21-31-32(22)36(29-19-8-9-20-30(29)37(31,2)3)34-25-15-5-7-18-28(25)35-27-17-6-4-13-23(27)24-14-11-16-26(34)33(24)35/h4-21H,1-3H3
• InChIKey: YSETWGKLOPMDFV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	5.49
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)-4,10,10-trimethylbenzo[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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline (CID 168759658) 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)-4,10,10-trimethylbenzo[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)-4,10,10-trimethylbenzo[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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline is Cc1cccc2c1N(B1c3ccccc3-n3c4ccccc4c4cccc1c43)c1ccccc1[Si]2(C)C.

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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline?

The InChIKey is YSETWGKLOPMDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BN2Si/c1-22-12-10-21-31-32(22)36(29-19-8-9-20-30(29)37(31,2)3)34-25-15-5-7-18-28(25)35-27-17-6-4-13-23(27)24-14-11-16-26(34)33(24)35/h4-21H,1-3H3.

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)-4,10,10-trimethylbenzo[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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline has a molecular weight of 490.49 g/mol, XLogP of 5.49, 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)-4,10,10-trimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 168759658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).