[4-(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]-triphenylsilane

C60H42BNS2Si2 — CID 163446392

About [4-(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]-triphenylsilane

[4-(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]-triphenylsilane (PubChem CID 163446392) has the molecular formula C60H42BNS2Si2 and a molecular weight of 908.12 g/mol. Its IUPAC name is [4-(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]-triphenylsilane.

Molecular Properties

• Compound Name: [4-(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]-triphenylsilane
• PubChem CID: 163446392
• Molecular Formula: C60H42BNS2Si2
• Molecular Weight: 908.12 g/mol
• Exact Mass: 907.24
• IUPAC Name: [4-(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]-triphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc3c4c(c2)Sc2ccc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc2B4c2ccccc2S3)cc1
• InChI: InChI=1S/C60H42BNS2Si2/c1-6-22-44(23-7-1)65(45-24-8-2-9-25-45,46-26-10-3-11-27-46)49-41-56-60-57(42-49)64-55-39-38-43(40-51(55)61(60)50-32-16-19-35-54(50)63-56)62-52-33-17-20-36-58(52)66(47-28-12-4-13-29-47,48-30-14-5-15-31-48)59-37-21-18-34-53(59)62/h1-42H
• InChIKey: YGLHYAXSAYBMJY-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.12
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(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]-triphenylsilane?

The IUPAC name of [4-(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]-triphenylsilane (CID 163446392) is [4-(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]-triphenylsilane.

What is the SMILES notation for [4-(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]-triphenylsilane?

The canonical SMILES for [4-(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]-triphenylsilane is c1ccc([Si](c2ccccc2)(c2ccccc2)c2cc3c4c(c2)Sc2ccc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)cc2B4c2ccccc2S3)cc1.

What is the InChIKey of [4-(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]-triphenylsilane?

The InChIKey is YGLHYAXSAYBMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42BNS2Si2/c1-6-22-44(23-7-1)65(45-24-8-2-9-25-45,46-26-10-3-11-27-46)49-41-56-60-57(42-49)64-55-39-38-43(40-51(55)61(60)50-32-16-19-35-54(50)63-56)62-52-33-17-20-36-58(52)66(47-28-12-4-13-29-47,48-30-14-5-15-31-48)59-37-21-18-34-53(59)62/h1-42H.

What are the key properties of [4-(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]-triphenylsilane?

[4-(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]-triphenylsilane has a molecular weight of 908.12 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(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]-triphenylsilane is sourced from PubChem (CID 163446392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).