[3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane

C122H96BN3Si2 — CID 170526764

About [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane

[3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane (PubChem CID 170526764) has the molecular formula C122H96BN3Si2 and a molecular weight of 1671.12 g/mol. Its IUPAC name is [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
• PubChem CID: 170526764
• Molecular Formula: C122H96BN3Si2
• Molecular Weight: 1671.12 g/mol
• Exact Mass: 1669.72
• IUPAC Name: [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
• SMILES: CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)N(c3ccccc3-c3ccccc3)c3cc(-c6ccccc6)ccc3B5c3cc(-c5cc([Si](c6ccccc6)(c6ccccc6)c6cccc(-c7ccccc7)c6)cc([Si](c6ccccc6)(c6ccccc6)c6cccc(-c7ccccc7)c6)c5)ccc3N4c3ccccc3-c3ccccc3)c2c1
• InChI: InChI=1S/C122H96BN3Si2/c1-121(2,3)95-68-70-108-109-71-69-96(122(4,5)6)81-116(109)124(115(108)80-95)97-82-118-120-119(83-97)126(113-65-37-35-63-107(113)89-48-24-11-25-49-89)117-79-93(87-44-20-9-21-45-87)66-72-110(117)123(120)111-78-92(67-73-114(111)125(118)112-64-36-34-62-106(112)88-46-22-10-23-47-88)94-76-104(127(98-52-26-12-27-53-98,99-54-28-13-29-55-99)102-60-38-50-90(74-102)85-40-16-7-17-41-85)84-105(77-94)128(100-56-30-14-31-57-100,101-58-32-15-33-59-101)103-61-39-51-91(75-103)86-42-18-8-19-43-86/h7-84H,1-6H3
• InChIKey: GHXQSMUODBZCEX-UHFFFAOYSA-N
• XLogP: 24.22
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1671.12
LogP ≤ 5	24.22
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-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The IUPAC name of [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane (CID 170526764) is [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane.

What is the SMILES notation for [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The canonical SMILES for [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)N(c3ccccc3-c3ccccc3)c3cc(-c6ccccc6)ccc3B5c3cc(-c5cc([Si](c6ccccc6)(c6ccccc6)c6cccc(-c7ccccc7)c6)cc([Si](c6ccccc6)(c6ccccc6)c6cccc(-c7ccccc7)c6)c5)ccc3N4c3ccccc3-c3ccccc3)c2c1.

What is the InChIKey of [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The InChIKey is GHXQSMUODBZCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H96BN3Si2/c1-121(2,3)95-68-70-108-109-71-69-96(122(4,5)6)81-116(109)124(115(108)80-95)97-82-118-120-119(83-97)126(113-65-37-35-63-107(113)89-48-24-11-25-49-89)117-79-93(87-44-20-9-21-45-87)66-72-110(117)123(120)111-78-92(67-73-114(111)125(118)112-64-36-34-62-106(112)88-46-22-10-23-47-88)94-76-104(127(98-52-26-12-27-53-98,99-54-28-13-29-55-99)102-60-38-50-90(74-102)85-40-16-7-17-41-85)84-105(77-94)128(100-56-30-14-31-57-100,101-58-32-15-33-59-101)103-61-39-51-91(75-103)86-42-18-8-19-43-86/h7-84H,1-6H3.

What are the key properties of [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?

[3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 1671.12 g/mol, XLogP of 24.22, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[11-(2,7-ditert-butylcarbazol-9-yl)-17-phenyl-8,14-bis(2-phenylphenyl)-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]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 170526764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).