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

C116H106BN3Si — CID 177089542

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

[4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-4-yl]phenyl]-triphenylsilane (PubChem CID 177089542) has the molecular formula C116H106BN3Si and a molecular weight of 1588.09 g/mol. Its IUPAC name is [4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-4-yl]phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: [4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-4-yl]phenyl]-triphenylsilane
• PubChem CID: 177089542
• Molecular Formula: C116H106BN3Si
• Molecular Weight: 1588.09 g/mol
• Exact Mass: 1586.87
• IUPAC Name: [4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-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(-c2cccc(C(C)(C)C)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C116H106BN3Si/c1-112(2,3)85-46-36-44-83(66-85)98-72-88(115(10,11)12)73-99(84-45-37-47-86(67-84)113(4,5)6)111(98)119-105-65-59-82(78-56-61-94(62-57-78)121(91-48-28-19-29-49-91,92-50-30-20-31-51-92)93-52-32-21-33-53-93)69-102(105)117-101-63-60-90(118-103-55-35-34-54-95(103)100-68-81(58-64-104(100)118)77-38-22-16-23-39-77)76-106(101)120(108-75-89(116(13,14)15)74-107(119)109(108)117)110-96(79-40-24-17-25-41-79)70-87(114(7,8)9)71-97(110)80-42-26-18-27-43-80/h16-76H,1-15H3/i34D,35D,54D,55D,58D,64D,68D
• InChIKey: IOTLSWPSPYDCLP-OZEMGBEGSA-N
• XLogP: 26.73
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1588.09
LogP ≤ 5	26.73
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-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-4-yl]phenyl]-triphenylsilane?

The IUPAC name of [4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-4-yl]phenyl]-triphenylsilane (CID 177089542) is [4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-4-yl]phenyl]-triphenylsilane.

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

The canonical SMILES for [4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-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(-c2cccc(C(C)(C)C)c2)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

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

The InChIKey is IOTLSWPSPYDCLP-OZEMGBEGSA-N. The full InChI is InChI=1S/C116H106BN3Si/c1-112(2,3)85-46-36-44-83(66-85)98-72-88(115(10,11)12)73-99(84-45-37-47-86(67-84)113(4,5)6)111(98)119-105-65-59-82(78-56-61-94(62-57-78)121(91-48-28-19-29-49-91,92-50-30-20-31-51-92)93-52-32-21-33-53-93)69-102(105)117-101-63-60-90(118-103-55-35-34-54-95(103)100-68-81(58-64-104(100)118)77-38-22-16-23-39-77)76-106(101)120(108-75-89(116(13,14)15)74-107(119)109(108)117)110-96(79-40-24-17-25-41-79)70-87(114(7,8)9)71-97(110)80-42-26-18-27-43-80/h16-76H,1-15H3/i34D,35D,54D,55D,58D,64D,68D.

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

[4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-4-yl]phenyl]-triphenylsilane has a molecular weight of 1588.09 g/mol, XLogP of 26.73, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-4-yl]phenyl]-triphenylsilane is sourced from PubChem (CID 177089542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).