[3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane

C120H98BN5Si2 — CID 168783365

About [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane

[3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane (PubChem CID 168783365) has the molecular formula C120H98BN5Si2 and a molecular weight of 1677.12 g/mol. Its IUPAC name is [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane.

Molecular Properties

• Compound Name: [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane
• PubChem CID: 168783365
• Molecular Formula: C120H98BN5Si2
• Molecular Weight: 1677.12 g/mol
• Exact Mass: 1675.75
• IUPAC Name: [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane
• SMILES: Cc1cc(C)cc([Si](c2ccccc2)(c2cc(C)cc(C)c2)c2cccc(-c3ccc4c(c3)N(c3cccc([Si](c5ccccc5)(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)c3)c3cc(-n5c6ccccc6c6ccccc65)cc5c3B4c3ccc(-n4c6ccccc6c6ccccc64)cc3N5c3cc(-n4c5ccccc5c5ccccc54)cc(C(C)(C)C)c3)c2)c1
• InChI: InChI=1S/C120H98BN5Si2/c1-77-56-78(2)61-97(60-77)127(93-34-14-12-15-35-93,98-62-79(3)57-80(4)63-98)95-38-30-32-85(68-95)86-52-54-107-115(69-86)123(88-33-31-39-96(73-88)128(94-36-16-13-17-37-94,99-64-81(5)58-82(6)65-99)100-66-83(7)59-84(8)67-100)117-75-92(125-113-50-28-22-44-105(113)106-45-23-29-51-114(106)125)76-118-119(117)121(107)108-55-53-89(122-109-46-24-18-40-101(109)102-41-19-25-47-110(102)122)74-116(108)126(118)91-71-87(120(9,10)11)70-90(72-91)124-111-48-26-20-42-103(111)104-43-21-27-49-112(104)124/h12-76H,1-11H3
• InChIKey: OTEKCOKLHVLWOX-UHFFFAOYSA-N
• XLogP: 23.25
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1677.12
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane?

The IUPAC name of [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane (CID 168783365) is [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane.

What is the SMILES notation for [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane?

The canonical SMILES for [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane is Cc1cc(C)cc([Si](c2ccccc2)(c2cc(C)cc(C)c2)c2cccc(-c3ccc4c(c3)N(c3cccc([Si](c5ccccc5)(c5cc(C)cc(C)c5)c5cc(C)cc(C)c5)c3)c3cc(-n5c6ccccc6c6ccccc65)cc5c3B4c3ccc(-n4c6ccccc6c6ccccc64)cc3N5c3cc(-n4c5ccccc5c5ccccc54)cc(C(C)(C)C)c3)c2)c1.

What is the InChIKey of [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane?

The InChIKey is OTEKCOKLHVLWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H98BN5Si2/c1-77-56-78(2)61-97(60-77)127(93-34-14-12-15-35-93,98-62-79(3)57-80(4)63-98)95-38-30-32-85(68-95)86-52-54-107-115(69-86)123(88-33-31-39-96(73-88)128(94-36-16-13-17-37-94,99-64-81(5)58-82(6)65-99)100-66-83(7)59-84(8)67-100)117-75-92(125-113-50-28-22-44-105(113)106-45-23-29-51-114(106)125)76-118-119(117)121(107)108-55-53-89(122-109-46-24-18-40-101(109)102-41-19-25-47-110(102)122)74-116(108)126(118)91-71-87(120(9,10)11)70-90(72-91)124-111-48-26-20-42-103(111)104-43-21-27-49-112(104)124/h12-76H,1-11H3.

What are the key properties of [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane?

[3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane has a molecular weight of 1677.12 g/mol, XLogP of 23.25, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[bis(3,5-dimethylphenyl)-phenylsilyl]phenyl]-14-(3-tert-butyl-5-carbazol-9-ylphenyl)-11,17-di(carbazol-9-yl)-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]-bis(3,5-dimethylphenyl)-phenylsilane is sourced from PubChem (CID 168783365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).