22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C69H75BN2 — CID 167394274

About 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167394274) has the molecular formula C69H75BN2 and a molecular weight of 946.20 g/mol. Its IUPAC name is 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167394274
• Molecular Formula: C69H75BN2
• Molecular Weight: 946.20 g/mol
• Exact Mass: 945.62
• IUPAC Name: 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1ccc(-c4cccc5c4-c4ccccc4C5(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C69H75BN2/c1-40-30-59-62-60(31-40)72(57-36-53-49(32-41(57)2)66(9,10)39-68(53,13)14)56-27-24-42(44-21-19-23-48-61(44)45-20-17-18-22-46(45)69(48,15)16)33-54(56)70(62)55-35-51-52(64(5,6)29-28-63(51,3)4)37-58(55)71(59)43-25-26-47-50(34-43)67(11,12)38-65(47,7)8/h17-27,30-37H,28-29,38-39H2,1-16H3/i1D3
• InChIKey: RTBSZDRWTBRLDQ-FIBGUPNXSA-N
• XLogP: 16.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.20
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167394274) is 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1ccc(-c4cccc5c4-c4ccccc4C5(C)C)cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is RTBSZDRWTBRLDQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C69H75BN2/c1-40-30-59-62-60(31-40)72(57-36-53-49(32-41(57)2)66(9,10)39-68(53,13)14)56-27-24-42(44-21-19-23-48-61(44)45-20-17-18-22-46(45)69(48,15)16)33-54(56)70(62)55-35-51-52(64(5,6)29-28-63(51,3)4)37-58(55)71(59)43-25-26-47-50(34-43)67(11,12)38-65(47,7)8/h17-27,30-37H,28-29,38-39H2,1-16H3/i1D3.

What are the key properties of 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 946.20 g/mol, XLogP of 16.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(9,9-dimethylfluoren-4-yl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12-(1,1,3,3-tetramethyl-2H-inden-5-yl)-15-(trideuteriomethyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167394274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).