[4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane

C110H86BN3Si — CID 177089530

About [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane

[4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane (PubChem CID 177089530) has the molecular formula C110H86BN3Si and a molecular weight of 1495.86 g/mol. Its IUPAC name is [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane
• PubChem CID: 177089530
• Molecular Formula: C110H86BN3Si
• Molecular Weight: 1495.86 g/mol
• Exact Mass: 1494.71
• IUPAC Name: [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)ccc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C110H86BN3Si/c1-109(2,3)85-70-95(80-44-24-11-25-45-80)108(96(71-85)81-46-26-12-27-47-81)114-103-74-87(112-100-55-35-34-54-92(100)97-66-82(58-64-101(97)112)75-36-16-7-17-37-75)60-63-98(103)111-99-69-83(77-56-61-91(62-57-77)115(88-48-28-13-29-49-88,89-50-30-14-31-51-89)90-52-32-15-33-53-90)59-65-102(99)113(104-72-86(110(4,5)6)73-105(114)106(104)111)107-93(78-40-20-9-21-41-78)67-84(76-38-18-8-19-39-76)68-94(107)79-42-22-10-23-43-79/h7-74H,1-6H3/i34D,35D,54D,55D,58D,64D,66D
• InChIKey: OGZJXKLQVCEQRO-OBRNROJVSA-N
• XLogP: 24.51
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1495.86
LogP ≤ 5	24.51
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-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane (CID 177089530) is [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane.

What is the SMILES notation for [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane?

The canonical SMILES for [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3ccccc3)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)ccc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane?

The InChIKey is OGZJXKLQVCEQRO-OBRNROJVSA-N. The full InChI is InChI=1S/C110H86BN3Si/c1-109(2,3)85-70-95(80-44-24-11-25-45-80)108(96(71-85)81-46-26-12-27-47-81)114-103-74-87(112-100-55-35-34-54-92(100)97-66-82(58-64-101(97)112)75-36-16-7-17-37-75)60-63-98(103)111-99-69-83(77-56-61-91(62-57-77)115(88-48-28-13-29-49-88,89-50-30-14-31-51-89)90-52-32-15-33-53-90)59-65-102(99)113(104-72-86(110(4,5)6)73-105(114)106(104)111)107-93(78-40-20-9-21-41-78)67-84(76-38-18-8-19-39-76)68-94(107)79-42-22-10-23-43-79/h7-74H,1-6H3/i34D,35D,54D,55D,58D,64D,66D.

What are the key properties of [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane?

[4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane has a molecular weight of 1495.86 g/mol, XLogP of 24.51, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8-(2,4,6-triphenylphenyl)-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-4-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177089530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).