5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

C66H45BN2S2Si2 — CID 163790594

About 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163790594) has the molecular formula C66H45BN2S2Si2 and a molecular weight of 997.22 g/mol. Its IUPAC name is 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163790594
• Molecular Formula: C66H45BN2S2Si2
• Molecular Weight: 997.22 g/mol
• Exact Mass: 996.27
• IUPAC Name: 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)Sc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccccc3S5)c3ccccc32)cc1
• InChI: InChI=1S/C66H45BN2S2Si2/c1-5-23-48(24-6-1)72(49-25-7-2-8-26-49)62-37-19-14-32-54(62)68(55-33-15-20-38-63(55)72)46-41-42-53-59(43-46)71-61-45-47(44-60-66(61)67(53)52-31-13-18-36-58(52)70-60)69-56-34-16-21-39-64(56)73(50-27-9-3-10-28-50,51-29-11-4-12-30-51)65-40-22-17-35-57(65)69/h1-45H
• InChIKey: CEKRFAIIAQYDKW-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.22
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163790594) is 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is c1ccc([Si]2(c3ccccc3)c3ccccc3N(c3ccc4c(c3)Sc3cc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc5c3B4c3ccccc3S5)c3ccccc32)cc1.

What is the InChIKey of 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is CEKRFAIIAQYDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45BN2S2Si2/c1-5-23-48(24-6-1)72(49-25-7-2-8-26-49)62-37-19-14-32-54(62)68(55-33-15-20-38-63(55)72)46-41-42-53-59(43-46)71-61-45-47(44-60-66(61)67(53)52-31-13-18-36-58(52)70-60)69-56-34-16-21-39-64(56)73(50-27-9-3-10-28-50,51-29-11-4-12-30-51)65-40-22-17-35-57(65)69/h1-45H.

What are the key properties of 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 997.22 g/mol, XLogP of 9.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163790594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).