[3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane

C100H76BN3Si2 — CID 168784503

About [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane

[3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane (PubChem CID 168784503) has the molecular formula C100H76BN3Si2 and a molecular weight of 1386.71 g/mol. Its IUPAC name is [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane
• PubChem CID: 168784503
• Molecular Formula: C100H76BN3Si2
• Molecular Weight: 1386.71 g/mol
• Exact Mass: 1385.57
• IUPAC Name: [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane
• SMILES: Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(-c3ccc4c(c3)B3c5ccccc5N(c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c5cc(-n6c7ccccc7c7ccccc76)cc(c53)N4c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)c1
• InChI: InChI=1S/C100H76BN3Si2/c1-69-55-70(2)58-74(57-69)77-61-76(62-78(63-77)75-59-71(3)56-72(4)60-75)73-53-54-97-93(64-73)101-92-49-25-28-52-96(92)102(79-31-29-45-88(65-79)105(82-33-11-5-12-34-82,83-35-13-6-14-36-83)84-37-15-7-16-38-84)98-67-81(104-94-50-26-23-47-90(94)91-48-24-27-51-95(91)104)68-99(100(98)101)103(97)80-32-30-46-89(66-80)106(85-39-17-8-18-40-85,86-41-19-9-20-42-86)87-43-21-10-22-44-87/h5-68H,1-4H3
• InChIKey: XAXQRCPOCUMMRK-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.71
LogP ≤ 5	17.86
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 [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane?

The IUPAC name of [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane (CID 168784503) is [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane?

The canonical SMILES for [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane is Cc1cc(C)cc(-c2cc(-c3cc(C)cc(C)c3)cc(-c3ccc4c(c3)B3c5ccccc5N(c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)c5cc(-n6c7ccccc7c7ccccc76)cc(c53)N4c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)c1.

What is the InChIKey of [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane?

The InChIKey is XAXQRCPOCUMMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H76BN3Si2/c1-69-55-70(2)58-74(57-69)77-61-76(62-78(63-77)75-59-71(3)56-72(4)60-75)73-53-54-97-93(64-73)101-92-49-25-28-52-96(92)102(79-31-29-45-88(65-79)105(82-33-11-5-12-34-82,83-35-13-6-14-36-83)84-37-15-7-16-38-84)98-67-81(104-94-50-26-23-47-90(94)91-48-24-27-51-95(91)104)68-99(100(98)101)103(97)80-32-30-46-89(66-80)106(85-39-17-8-18-40-85,86-41-19-9-20-42-86)87-43-21-10-22-44-87/h5-68H,1-4H3.

What are the key properties of [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane?

[3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane has a molecular weight of 1386.71 g/mol, XLogP of 17.86, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[3,5-bis(3,5-dimethylphenyl)phenyl]-11-carbazol-9-yl-14-(3-triphenylsilylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 168784503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).