[5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane

C86H81B2NSi2 — CID 170546651

About [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane

[5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane (PubChem CID 170546651) has the molecular formula C86H81B2NSi2 and a molecular weight of 1206.40 g/mol. Its IUPAC name is [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane.

Molecular Properties

• Compound Name: [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane
• PubChem CID: 170546651
• Molecular Formula: C86H81B2NSi2
• Molecular Weight: 1206.40 g/mol
• Exact Mass: 1205.61
• IUPAC Name: [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane
• SMILES: Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B(c4c(C)cc(C)cc4C)c4c3c2c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccccc2)c4[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1
• InChI: InChI=1S/C86H81B2NSi2/c1-58-52-60(3)78(61(4)53-58)87-73-56-65(85(7,8)9)48-50-75(73)89-76-51-49-66(86(10,11)12)57-74(76)88(79-62(5)54-59(2)55-63(79)6)81-82(89)80(87)83(90(67-36-22-14-23-37-67,68-38-24-15-25-39-68)69-40-26-16-27-41-69)77(64-34-20-13-21-35-64)84(81)91(70-42-28-17-29-43-70,71-44-30-18-31-45-71)72-46-32-19-33-47-72/h13-57H,1-12H3
• InChIKey: UTKMBHNPROALPO-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1206.40
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane?

The IUPAC name of [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane (CID 170546651) is [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane.

What is the SMILES notation for [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane?

The canonical SMILES for [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane is Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B(c4c(C)cc(C)cc4C)c4c3c2c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccccc2)c4[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1.

What is the InChIKey of [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane?

The InChIKey is UTKMBHNPROALPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H81B2NSi2/c1-58-52-60(3)78(61(4)53-58)87-73-56-65(85(7,8)9)48-50-75(73)89-76-51-49-66(86(10,11)12)57-74(76)88(79-62(5)54-59(2)55-63(79)6)81-82(89)80(87)83(90(67-36-22-14-23-37-67,68-38-24-15-25-39-68)69-40-26-16-27-41-69)77(64-34-20-13-21-35-64)84(81)91(70-42-28-17-29-43-70,71-44-30-18-31-45-71)72-46-32-19-33-47-72/h13-57H,1-12H3.

What are the key properties of [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane?

[5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane has a molecular weight of 1206.40 g/mol, XLogP of 11.68, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [5,17-ditert-butyl-11-phenyl-8,14-bis(2,4,6-trimethylphenyl)-12-triphenylsilyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-10-yl]-triphenylsilane is sourced from PubChem (CID 170546651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).