[4-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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

C102H86BN3Si — CID 177089496

About [4-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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 177089496) has the molecular formula C102H86BN3Si and a molecular weight of 1398.77 g/mol. Its IUPAC name is [4-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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: 177089496
• Molecular Formula: C102H86BN3Si
• Molecular Weight: 1398.77 g/mol
• Exact Mass: 1397.71
• IUPAC Name: [4-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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]C([2H])([2H])c1ccc2c(c1)c1cc(C([2H])([2H])[2H])ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)ccc1N3c1c(-c2ccccc2)cc(C(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C102H86BN3Si/c1-67(2)77-59-85(72-31-17-10-18-32-72)100(86(60-77)73-33-19-11-20-34-73)105-95-56-49-76(71-47-51-84(52-48-71)107(81-39-25-14-26-40-81,82-41-27-15-28-42-82)83-43-29-16-30-44-83)63-92(95)103-91-53-50-80(104-93-54-45-69(5)57-89(93)90-58-70(6)46-55-94(90)104)66-96(91)106(98-65-79(102(7,8)9)64-97(105)99(98)103)101-87(74-35-21-12-22-36-74)61-78(68(3)4)62-88(101)75-37-23-13-24-38-75/h10-68H,1-9H3/i5D3,6D3
• InChIKey: CHMFGPQDHYYAQY-SCPKHUGHSA-N
• XLogP: 22.74
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1398.77
LogP ≤ 5	22.74
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-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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 177089496) is [4-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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]C([2H])([2H])c1ccc2c(c1)c1cc(C([2H])([2H])[2H])ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)ccc1N3c1c(-c2ccccc2)cc(C(C)C)cc1-c1ccccc1.

What is the InChIKey of [4-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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 CHMFGPQDHYYAQY-SCPKHUGHSA-N. The full InChI is InChI=1S/C102H86BN3Si/c1-67(2)77-59-85(72-31-17-10-18-32-72)100(86(60-77)73-33-19-11-20-34-73)105-95-56-49-76(71-47-51-84(52-48-71)107(81-39-25-14-26-40-81,82-41-27-15-28-42-82)83-43-29-16-30-44-83)63-92(95)103-91-53-50-80(104-93-54-45-69(5)57-89(93)90-58-70(6)46-55-94(90)104)66-96(91)106(98-65-79(102(7,8)9)64-97(105)99(98)103)101-87(74-35-21-12-22-36-74)61-78(68(3)4)62-88(101)75-37-23-13-24-38-75/h10-68H,1-9H3/i5D3,6D3.

What are the key properties of [4-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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 1398.77 g/mol, XLogP of 22.74, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[17-[3,6-bis(trideuteriomethyl)carbazol-9-yl]-11-tert-butyl-8,14-bis(2,6-diphenyl-4-propan-2-ylphenyl)-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 177089496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).