[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane

C64H67BN2Si — CID 148604590

About [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane

[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane (PubChem CID 148604590) has the molecular formula C64H67BN2Si and a molecular weight of 903.15 g/mol. Its IUPAC name is [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane.

Molecular Properties

• Compound Name: [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane
• PubChem CID: 148604590
• Molecular Formula: C64H67BN2Si
• Molecular Weight: 903.15 g/mol
• Exact Mass: 902.52
• IUPAC Name: [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C64H67BN2Si/c1-61(2,3)44-28-34-48(35-29-44)66-56-38-32-46(63(7,8)9)40-54(56)65-55-41-47(64(10,11)12)33-39-57(55)67(49-36-30-45(31-37-49)62(4,5)6)59-43-53(42-58(66)60(59)65)68(50-22-16-13-17-23-50,51-24-18-14-19-25-51)52-26-20-15-21-27-52/h13-43H,1-12H3
• InChIKey: NDDSGQJSUZXXET-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.15
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane?

The IUPAC name of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane (CID 148604590) is [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane.

What is the SMILES notation for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane?

The canonical SMILES for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane?

The InChIKey is NDDSGQJSUZXXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67BN2Si/c1-61(2,3)44-28-34-48(35-29-44)66-56-38-32-46(63(7,8)9)40-54(56)65-55-41-47(64(10,11)12)33-39-57(55)67(49-36-30-45(31-37-49)62(4,5)6)59-43-53(42-58(66)60(59)65)68(50-22-16-13-17-23-50,51-24-18-14-19-25-51)52-26-20-15-21-27-52/h13-43H,1-12H3.

What are the key properties of [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane?

[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane has a molecular weight of 903.15 g/mol, XLogP of 12.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diaza-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]-triphenylsilane is sourced from PubChem (CID 148604590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).