[4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane

C63H57BN2Si — CID 162496936

About [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane

[4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane (PubChem CID 162496936) has the molecular formula C63H57BN2Si and a molecular weight of 881.06 g/mol. Its IUPAC name is [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane
• PubChem CID: 162496936
• Molecular Formula: C63H57BN2Si
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.44
• IUPAC Name: [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane
• SMILES: Cc1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1-c1ccccc1)c1ccccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C63H57BN2Si/c1-44-40-59-61-60(41-44)66(57-31-21-20-30-54(57)64(61)55-42-47(63(5,6)7)34-38-58(55)65(59)48-35-32-46(33-36-48)62(2,3)4)56-39-37-52(43-53(56)45-22-12-8-13-23-45)67(49-24-14-9-15-25-49,50-26-16-10-17-27-50)51-28-18-11-19-29-51/h8-43H,1-7H3
• InChIKey: ZJLRKDXZBITNPV-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	11.72
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-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane?

The IUPAC name of [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane (CID 162496936) is [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane.

What is the SMILES notation for [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane?

The canonical SMILES for [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane is Cc1cc2c3c(c1)N(c1ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc1-c1ccccc1)c1ccccc1B3c1cc(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-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane?

The InChIKey is ZJLRKDXZBITNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57BN2Si/c1-44-40-59-61-60(41-44)66(57-31-21-20-30-54(57)64(61)55-42-47(63(5,6)7)34-38-58(55)65(59)48-35-32-46(33-36-48)62(2,3)4)56-39-37-52(43-53(56)45-22-12-8-13-23-45)67(49-24-14-9-15-25-49,50-26-16-10-17-27-50)51-28-18-11-19-29-51/h8-43H,1-7H3.

What are the key properties of [4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane?

[4-[18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane has a molecular weight of 881.06 g/mol, XLogP of 11.72, 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-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-8-yl]-3-phenylphenyl]-triphenylsilane is sourced from PubChem (CID 162496936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).