5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline

C92H66BN3O2Si3 — CID 163484584

About 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline

5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline (PubChem CID 163484584) has the molecular formula C92H66BN3O2Si3 and a molecular weight of 1340.63 g/mol. Its IUPAC name is 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
• PubChem CID: 163484584
• Molecular Formula: C92H66BN3O2Si3
• Molecular Weight: 1340.63 g/mol
• Exact Mass: 1339.46
• IUPAC Name: 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
• SMILES: Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1cc2c3c(c1)Oc1cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)ccc1B3c1ccc(N3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)cc1O2
• InChI: InChI=1S/C92H66BN3O2Si3/c1-63-49-55-80-90(57-63)101(72-37-17-7-18-38-72,73-39-19-8-20-40-73)91-58-64(2)50-56-81(91)96(80)67-61-84-92-85(62-67)98-83-60-66(95-78-43-23-27-47-88(78)100(70-33-13-5-14-34-70,71-35-15-6-16-36-71)89-48-28-24-44-79(89)95)52-54-75(83)93(92)74-53-51-65(59-82(74)97-84)94-76-41-21-25-45-86(76)99(68-29-9-3-10-30-68,69-31-11-4-12-32-69)87-46-26-22-42-77(87)94/h3-62H,1-2H3
• InChIKey: RPTDWJPWTPWDKV-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.63
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline (CID 163484584) is 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline is Cc1ccc2c(c1)[Si](c1ccccc1)(c1ccccc1)c1cc(C)ccc1N2c1cc2c3c(c1)Oc1cc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5ccccc54)ccc1B3c1ccc(N3c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)cc1O2.

What is the InChIKey of 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

The InChIKey is RPTDWJPWTPWDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H66BN3O2Si3/c1-63-49-55-80-90(57-63)101(72-37-17-7-18-38-72,73-39-19-8-20-40-73)91-58-64(2)50-56-81(91)96(80)67-61-84-92-85(62-67)98-83-60-66(95-78-43-23-27-47-88(78)100(70-33-13-5-14-34-70,71-35-15-6-16-36-71)89-48-28-24-44-79(89)95)52-54-75(83)93(92)74-53-51-65(59-82(74)97-84)94-76-41-21-25-45-86(76)99(68-29-9-3-10-30-68,69-31-11-4-12-32-69)87-46-26-22-42-77(87)94/h3-62H,1-2H3.

What are the key properties of 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline?

5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline has a molecular weight of 1340.63 g/mol, XLogP of 12.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 163484584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).