[4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane

C106H82BN3Si3 — CID 168784010

About [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane

[4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane (PubChem CID 168784010) has the molecular formula C106H82BN3Si3 and a molecular weight of 1492.91 g/mol. Its IUPAC name is [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane
• PubChem CID: 168784010
• Molecular Formula: C106H82BN3Si3
• Molecular Weight: 1492.91 g/mol
• Exact Mass: 1491.59
• IUPAC Name: [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane
• SMILES: CC(C)(C)c1cc(-c2ccccc2)cc(N2c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3B3c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4N(c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1
• InChI: InChI=1S/C106H82BN3Si3/c1-106(2,3)79-70-78(77-38-14-4-15-39-77)71-81(72-79)110-102-69-67-94(113(89-52-28-11-29-53-89,90-54-30-12-31-55-90)91-56-32-13-33-57-91)76-98(102)107-97-75-93(112(86-46-22-8-23-47-86,87-48-24-9-25-49-87)88-50-26-10-27-51-88)66-68-101(97)108(103-73-82(74-104(110)105(103)107)109-99-60-36-34-58-95(99)96-59-35-37-61-100(96)109)80-62-64-92(65-63-80)111(83-40-16-5-17-41-83,84-42-18-6-19-43-84)85-44-20-7-21-45-85/h4-76H,1-3H3
• InChIKey: ZTHBYESLWSFFFF-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1492.91
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane?

The IUPAC name of [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane (CID 168784010) is [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane.

What is the SMILES notation for [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane?

The canonical SMILES for [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane is CC(C)(C)c1cc(-c2ccccc2)cc(N2c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3B3c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc4N(c4ccc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1.

What is the InChIKey of [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane?

The InChIKey is ZTHBYESLWSFFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H82BN3Si3/c1-106(2,3)79-70-78(77-38-14-4-15-39-77)71-81(72-79)110-102-69-67-94(113(89-52-28-11-29-53-89,90-54-30-12-31-55-90)91-56-32-13-33-57-91)76-98(102)107-97-75-93(112(86-46-22-8-23-47-86,87-48-24-9-25-49-87)88-50-26-10-27-51-88)66-68-101(97)108(103-73-82(74-104(110)105(103)107)109-99-60-36-34-58-95(99)96-59-35-37-61-100(96)109)80-62-64-92(65-63-80)111(83-40-16-5-17-41-83,84-42-18-6-19-43-84)85-44-20-7-21-45-85/h4-76H,1-3H3.

What are the key properties of [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane?

[4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane has a molecular weight of 1492.91 g/mol, XLogP of 15.96, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[14-(3-tert-butyl-5-phenylphenyl)-11-carbazol-9-yl-4,18-bis(triphenylsilyl)-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]-triphenylsilane is sourced from PubChem (CID 168784010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).