[5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane

C90H63BN2OSi2 — CID 170526821

About [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane

[5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane (PubChem CID 170526821) has the molecular formula C90H63BN2OSi2 and a molecular weight of 1263.54 g/mol. Its IUPAC name is [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane
• PubChem CID: 170526821
• Molecular Formula: C90H63BN2OSi2
• Molecular Weight: 1263.54 g/mol
• Exact Mass: 1262.51
• IUPAC Name: [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-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(c1ccccc1-c1ccccc1)c1ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5ccccc5)c4)cc1B3c1ccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccc4)c3)cc1O2
• InChI: InChI=1S/C90H63BN2OSi2/c1-8-30-64(31-9-1)67-36-28-46-74(58-67)95(70-38-14-4-15-39-70,71-40-16-5-17-41-71)76-55-57-86-82(62-76)91-81-56-54-77(96(72-42-18-6-19-43-72,73-44-20-7-21-45-73)75-47-29-37-68(59-75)65-32-10-2-11-33-65)63-88(81)94-89-61-69(92-84-52-26-23-49-79(84)80-50-24-27-53-85(80)92)60-87(90(89)91)93(86)83-51-25-22-48-78(83)66-34-12-3-13-35-66/h1-63H/i23D,24D,26D,27D,49D,50D,52D,53D
• InChIKey: CNZORBNWOGXUHS-IPLHEADYSA-N
• XLogP: 14.94
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1263.54
LogP ≤ 5	14.94
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 [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane?

The IUPAC name of [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane (CID 170526821) is [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane.

What is the SMILES notation for [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane?

The canonical SMILES for [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-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(c1ccccc1-c1ccccc1)c1ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5ccccc5)c4)cc1B3c1ccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4ccccc4)c3)cc1O2.

What is the InChIKey of [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane?

The InChIKey is CNZORBNWOGXUHS-IPLHEADYSA-N. The full InChI is InChI=1S/C90H63BN2OSi2/c1-8-30-64(31-9-1)67-36-28-46-74(58-67)95(70-38-14-4-15-39-70,71-40-16-5-17-41-71)76-55-57-86-82(62-76)91-81-56-54-77(96(72-42-18-6-19-43-72,73-44-20-7-21-45-73)75-47-29-37-68(59-75)65-32-10-2-11-33-65)63-88(81)94-89-61-69(92-84-52-26-23-49-79(84)80-50-24-27-53-85(80)92)60-87(90(89)91)93(86)83-51-25-22-48-78(83)66-34-12-3-13-35-66/h1-63H/i23D,24D,26D,27D,49D,50D,52D,53D.

What are the key properties of [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane?

[5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 1263.54 g/mol, XLogP of 14.94, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[diphenyl-(3-phenylphenyl)silyl]-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-(2-phenylphenyl)-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-18-yl]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 170526821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).