[3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane

C110H89BN2Si2 — CID 177115027

About [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane

[3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane (PubChem CID 177115027) has the molecular formula C110H89BN2Si2 and a molecular weight of 1505.92 g/mol. Its IUPAC name is [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane
• PubChem CID: 177115027
• Molecular Formula: C110H89BN2Si2
• Molecular Weight: 1505.92 g/mol
• Exact Mass: 1504.67
• IUPAC Name: [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane
• SMILES: CC(C)(C)c1ccc(-c2ccccc2-c2ccc3c(c2)B2c4cc(-c5ccccc5-c5ccc(C(C)(C)C)cc5)ccc4N(c4ccccc4-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c4cccc(c42)N3c2ccccc2-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C110H89BN2Si2/c1-109(2,3)84-68-62-78(63-69-84)94-52-25-27-54-96(94)82-66-72-104-100(76-82)111-101-77-83(97-55-28-26-53-95(97)79-64-70-85(71-65-79)110(4,5)6)67-73-105(101)113(103-59-32-30-57-99(103)81-37-34-51-93(75-81)115(89-44-19-10-20-45-89,90-46-21-11-22-47-90)91-48-23-12-24-49-91)107-61-35-60-106(108(107)111)112(104)102-58-31-29-56-98(102)80-36-33-50-92(74-80)114(86-38-13-7-14-39-86,87-40-15-8-16-41-87)88-42-17-9-18-43-88/h7-77H,1-6H3
• InChIKey: MNKMFHZFDGAQMC-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1505.92
LogP ≤ 5	21.12
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 [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane?

The IUPAC name of [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane (CID 177115027) is [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane is CC(C)(C)c1ccc(-c2ccccc2-c2ccc3c(c2)B2c4cc(-c5ccccc5-c5ccc(C(C)(C)C)cc5)ccc4N(c4ccccc4-c4cccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)c4)c4cccc(c42)N3c2ccccc2-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1.

What is the InChIKey of [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane?

The InChIKey is MNKMFHZFDGAQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H89BN2Si2/c1-109(2,3)84-68-62-78(63-69-84)94-52-25-27-54-96(94)82-66-72-104-100(76-82)111-101-77-83(97-55-28-26-53-95(97)79-64-70-85(71-65-79)110(4,5)6)67-73-105(101)113(103-59-32-30-57-99(103)81-37-34-51-93(75-81)115(89-44-19-10-20-45-89,90-46-21-11-22-47-90)91-48-23-12-24-49-91)107-61-35-60-106(108(107)111)112(104)102-58-31-29-56-98(102)80-36-33-50-92(74-80)114(86-38-13-7-14-39-86,87-40-15-8-16-41-87)88-42-17-9-18-43-88/h7-77H,1-6H3.

What are the key properties of [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane?

[3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane has a molecular weight of 1505.92 g/mol, XLogP of 21.12, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4,18-bis[2-(4-tert-butylphenyl)phenyl]-14-[2-(3-triphenylsilylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]phenyl]phenyl]-triphenylsilane is sourced from PubChem (CID 177115027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).