[2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane

C88H91BN4Si2 — CID 177115113

About [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane

[2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane (PubChem CID 177115113) has the molecular formula C88H91BN4Si2 and a molecular weight of 1271.71 g/mol. Its IUPAC name is [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane.

Molecular Properties

• Compound Name: [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane
• PubChem CID: 177115113
• Molecular Formula: C88H91BN4Si2
• Molecular Weight: 1271.71 g/mol
• Exact Mass: 1270.69
• IUPAC Name: [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane
• SMILES: CC(C)(C)c1cc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)N(c4ccccc4[Si](C)(C)C)c4cccc6c4B5c4ccc(-n5c7ccccc7c7cccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c75)cc4N6c4ccccc4[Si](C)(C)C)c23)cc(C(C)(C)C)c1
• InChI: InChI=1S/C88H91BN4Si2/c1-85(2,3)58-48-56(49-59(52-58)86(4,5)6)64-32-27-34-68-66-30-19-21-36-72(66)90(83(64)68)62-44-46-70-78(54-62)92(74-38-23-25-42-80(74)94(13,14)15)76-40-29-41-77-82(76)89(70)71-47-45-63(55-79(71)93(77)75-39-24-26-43-81(75)95(16,17)18)91-73-37-22-20-31-67(73)69-35-28-33-65(84(69)91)57-50-60(87(7,8)9)53-61(51-57)88(10,11)12/h19-55H,1-18H3
• InChIKey: LXLLQKGDRXTWJA-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.71
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane?

The IUPAC name of [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane (CID 177115113) is [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane.

What is the SMILES notation for [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane?

The canonical SMILES for [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane is CC(C)(C)c1cc(-c2cccc3c4ccccc4n(-c4ccc5c(c4)N(c4ccccc4[Si](C)(C)C)c4cccc6c4B5c4ccc(-n5c7ccccc7c7cccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)c75)cc4N6c4ccccc4[Si](C)(C)C)c23)cc(C(C)(C)C)c1.

What is the InChIKey of [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane?

The InChIKey is LXLLQKGDRXTWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H91BN4Si2/c1-85(2,3)58-48-56(49-59(52-58)86(4,5)6)64-32-27-34-68-66-30-19-21-36-72(66)90(83(64)68)62-44-46-70-78(54-62)92(74-38-23-25-42-80(74)94(13,14)15)76-40-29-41-77-82(76)89(70)71-47-45-63(55-79(71)93(77)75-39-24-26-43-81(75)95(16,17)18)91-73-37-22-20-31-67(73)69-35-28-33-65(84(69)91)57-50-60(87(7,8)9)53-61(51-57)88(10,11)12/h19-55H,1-18H3.

What are the key properties of [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane?

[2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane has a molecular weight of 1271.71 g/mol, XLogP of 21.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5,17-bis[1-(3,5-ditert-butylphenyl)carbazol-9-yl]-14-(2-trimethylsilylphenyl)-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]-trimethylsilane is sourced from PubChem (CID 177115113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).