[4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane

C64H59BN2Si — CID 162496903

About [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane

[4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane (PubChem CID 162496903) has the molecular formula C64H59BN2Si and a molecular weight of 895.09 g/mol. Its IUPAC name is [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane
• PubChem CID: 162496903
• Molecular Formula: C64H59BN2Si
• Molecular Weight: 895.09 g/mol
• Exact Mass: 894.45
• IUPAC Name: [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane
• SMILES: Cc1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1C)c1ccc(-c4ccccc4)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C64H59BN2Si/c1-44-39-60-62-61(40-44)67(57-38-35-54(41-45(57)2)68(51-23-15-10-16-24-51,52-25-17-11-18-26-52)53-27-19-12-20-28-53)59-36-29-47(46-21-13-9-14-22-46)42-55(59)65(62)56-43-49(64(6,7)8)32-37-58(56)66(60)50-33-30-48(31-34-50)63(3,4)5/h9-43H,1-8H3
• InChIKey: PDJROEGCKTVDGZ-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.09
LogP ≤ 5	12.03
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-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane?

The IUPAC name of [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane (CID 162496903) is [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane.

What is the SMILES notation for [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane?

The canonical SMILES for [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane is Cc1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1C)c1ccc(-c4ccccc4)cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane?

The InChIKey is PDJROEGCKTVDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59BN2Si/c1-44-39-60-62-61(40-44)67(57-38-35-54(41-45(57)2)68(51-23-15-10-16-24-51,52-25-17-11-18-26-52)53-27-19-12-20-28-53)59-36-29-47(46-21-13-9-14-22-46)42-55(59)65(62)56-43-49(64(6,7)8)32-37-58(56)66(60)50-33-30-48(31-34-50)63(3,4)5/h9-43H,1-8H3.

What are the key properties of [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane?

[4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane has a molecular weight of 895.09 g/mol, XLogP of 12.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-4-phenyl-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-8-yl]-3-methylphenyl]-triphenylsilane is sourced from PubChem (CID 162496903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).