22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C60H61BN2S — CID 167394677

About 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 167394677) has the molecular formula C60H61BN2S and a molecular weight of 856.06 g/mol. Its IUPAC name is 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 167394677
• Molecular Formula: C60H61BN2S
• Molecular Weight: 856.06 g/mol
• Exact Mass: 855.48
• IUPAC Name: 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc(C(C)(C)C)cc4c1sc1ccccc14)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccccc2)ccc1C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C60H61BN2S/c1-36-28-51-55-52(29-36)63(53-33-41(58(6,7)8)31-43-42-20-16-17-21-54(42)64-56(43)53)50-35-45-44(59(9,10)26-27-60(45,11)12)34-47(50)61(55)46-32-40(57(3,4)5)24-25-48(46)62(51)49-30-39(23-22-37(49)2)38-18-14-13-15-19-38/h13-25,28-35H,26-27H2,1-12H3/i1D3
• InChIKey: RPIDYVFFTXQRPU-FIBGUPNXSA-N
• XLogP: 15.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.06
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 167394677) is 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc(C(C)(C)C)cc4c1sc1ccccc14)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2ccccc2)ccc1C)C(C)(C)CCC4(C)C.

What is the InChIKey of 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is RPIDYVFFTXQRPU-FIBGUPNXSA-N. The full InChI is InChI=1S/C60H61BN2S/c1-36-28-51-55-52(29-36)63(53-33-41(58(6,7)8)31-43-42-20-16-17-21-54(42)64-56(43)53)50-35-45-44(59(9,10)26-27-60(45,11)12)34-47(50)61(55)46-32-40(57(3,4)5)24-25-48(46)62(51)49-30-39(23-22-37(49)2)38-18-14-13-15-19-38/h13-25,28-35H,26-27H2,1-12H3/i1D3.

What are the key properties of 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 856.06 g/mol, XLogP of 15.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-12-(2-tert-butyldibenzothiophen-4-yl)-5,5,8,8-tetramethyl-18-(2-methyl-5-phenylphenyl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 167394677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).