[3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane

C106H79BN2OSi2 — CID 170526756

About [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane

[3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane (PubChem CID 170526756) has the molecular formula C106H79BN2OSi2 and a molecular weight of 1471.84 g/mol. Its IUPAC name is [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
• PubChem CID: 170526756
• Molecular Formula: C106H79BN2OSi2
• Molecular Weight: 1471.84 g/mol
• Exact Mass: 1470.63
• IUPAC Name: [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccc(-c3cc([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5ccccc5)c4)cc([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)cc1O2
• InChI: InChI=1S/C106H79BN2OSi2/c1-106(2,3)83-60-63-100(95(70-83)77-40-18-7-19-41-77)109-101-62-59-80(76-38-16-6-17-39-76)68-97(101)107-96-61-58-81(69-103(96)110-104-72-84(71-102(109)105(104)107)108-98-56-30-28-54-93(98)94-55-29-31-57-99(94)108)82-66-91(111(85-44-20-8-21-45-85,86-46-22-9-23-47-86)89-52-32-42-78(64-89)74-34-12-4-13-35-74)73-92(67-82)112(87-48-24-10-25-49-87,88-50-26-11-27-51-88)90-53-33-43-79(65-90)75-36-14-5-15-37-75/h4-73H,1-3H3/i28D,29D,30D,31D,54D,55D,56D,57D
• InChIKey: VEOPZSBEFCJUKU-MPVUVESKSA-N
• XLogP: 19.58
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1471.84
LogP ≤ 5	19.58
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-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The IUPAC name of [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane (CID 170526756) is [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane.

What is the SMILES notation for [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The canonical SMILES for [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccc(-c3cc([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5ccccc5)c4)cc([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)cc1O2.

What is the InChIKey of [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?

The InChIKey is VEOPZSBEFCJUKU-MPVUVESKSA-N. The full InChI is InChI=1S/C106H79BN2OSi2/c1-106(2,3)83-60-63-100(95(70-83)77-40-18-7-19-41-77)109-101-62-59-80(76-38-16-6-17-39-76)68-97(101)107-96-61-58-81(69-103(96)110-104-72-84(71-102(109)105(104)107)108-98-56-30-28-54-93(98)94-55-29-31-57-99(94)108)82-66-91(111(85-44-20-8-21-45-85,86-46-22-9-23-47-86)89-52-32-42-78(64-89)74-34-12-4-13-35-74)73-92(67-82)112(87-48-24-10-25-49-87,88-50-26-11-27-51-88)90-53-33-43-79(65-90)75-36-14-5-15-37-75/h4-73H,1-3H3/i28D,29D,30D,31D,54D,55D,56D,57D.

What are the key properties of [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane?

[3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 1471.84 g/mol, XLogP of 19.58, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[14-(4-tert-butyl-2-phenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 170526756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).