5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline

C42H28BNO2Si — CID 163413478

About 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline

5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163413478) has the molecular formula C42H28BNO2Si and a molecular weight of 617.59 g/mol. Its IUPAC name is 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163413478
• Molecular Formula: C42H28BNO2Si
• Molecular Weight: 617.59 g/mol
• Exact Mass: 617.20
• IUPAC Name: 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccccc32)cc1
• InChI: InChI=1S/C42H28BNO2Si/c1-3-15-30(16-4-1)47(31-17-5-2-6-18-31)40-25-13-9-21-34(40)44(35-22-10-14-26-41(35)47)29-27-38-42-39(28-29)46-37-24-12-8-20-33(37)43(42)32-19-7-11-23-36(32)45-38/h1-28H
• InChIKey: XSUAKMKAEUMXAD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163413478) is 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline is c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccccc32)cc1.

What is the InChIKey of 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is XSUAKMKAEUMXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28BNO2Si/c1-3-15-30(16-4-1)47(31-17-5-2-6-18-31)40-25-13-9-21-34(40)44(35-22-10-14-26-41(35)47)29-27-38-42-39(28-29)46-37-24-12-8-20-33(37)43(42)32-19-7-11-23-36(32)45-38/h1-28H.

What are the key properties of 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 617.59 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163413478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).