9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile

C101H74BN3OSi2 — CID 170526935

About 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile

9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile (PubChem CID 170526935) has the molecular formula C101H74BN3OSi2 and a molecular weight of 1417.74 g/mol. Its IUPAC name is 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile
• PubChem CID: 170526935
• Molecular Formula: C101H74BN3OSi2
• Molecular Weight: 1417.74 g/mol
• Exact Mass: 1416.58
• IUPAC Name: 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccc(-c4ccc5c(c4)N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n6c7ccccc7c7cc(C#N)ccc76)cc6c4B5c4ccc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c7ccccc7)c5)cc4O6)cc3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C101H74BN3OSi2/c1-101(2,3)78-53-60-94(89(65-78)74-33-15-6-16-34-74)105-96-64-77(73-50-54-84(55-51-73)107(80-37-17-7-18-38-80,81-39-19-8-20-40-81)85-45-27-35-75(62-85)71-29-11-4-12-30-71)52-57-91(96)102-92-58-56-87(108(82-41-21-9-22-42-82,83-43-23-10-24-44-83)86-46-28-36-76(63-86)72-31-13-5-14-32-72)68-98(92)106-99-67-79(66-97(105)100(99)102)104-93-48-26-25-47-88(93)90-61-70(69-103)49-59-95(90)104/h4-68H,1-3H3/i4D,11D,12D,29D,30D
• InChIKey: YPLAFQUCLFZSJG-CZOZGJDESA-N
• XLogP: 17.78
• TPSA: 41.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1417.74
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile (CID 170526935) is 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccc(-c4ccc5c(c4)N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n6c7ccccc7c7cc(C#N)ccc76)cc6c4B5c4ccc([Si](c5ccccc5)(c5ccccc5)c5cccc(-c7ccccc7)c5)cc4O6)cc3)c2)c([2H])c1[2H].

What is the InChIKey of 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile?

The InChIKey is YPLAFQUCLFZSJG-CZOZGJDESA-N. The full InChI is InChI=1S/C101H74BN3OSi2/c1-101(2,3)78-53-60-94(89(65-78)74-33-15-6-16-34-74)105-96-64-77(73-50-54-84(55-51-73)107(80-37-17-7-18-38-80,81-39-19-8-20-40-81)85-45-27-35-75(62-85)71-29-11-4-12-30-71)52-57-91(96)102-92-58-56-87(108(82-41-21-9-22-42-82,83-43-23-10-24-44-83)86-46-28-36-76(63-86)72-31-13-5-14-32-72)68-98(92)106-99-67-79(66-97(105)100(99)102)104-93-48-26-25-47-88(93)90-61-70(69-103)49-59-95(90)104/h4-68H,1-3H3/i4D,11D,12D,29D,30D.

What are the key properties of 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile?

9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile has a molecular weight of 1417.74 g/mol, XLogP of 17.78, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[14-(4-tert-butyl-2-phenylphenyl)-5-[diphenyl-(3-phenylphenyl)silyl]-17-[4-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]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-11-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 170526935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).