5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine

C68H76BN3 — CID 167391389

About 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine

5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine (PubChem CID 167391389) has the molecular formula C68H76BN3 and a molecular weight of 949.21 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine.

Molecular Properties

• Compound Name: 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine
• PubChem CID: 167391389
• Molecular Formula: C68H76BN3
• Molecular Weight: 949.21 g/mol
• Exact Mass: 948.63
• IUPAC Name: 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1C)C(C)(C)CC4(C)C)c1ccc(N(c4ccccc4)c4ccccc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C68H76BN3/c1-42-34-59-62-60(35-42)72(57-39-51-49(36-43(57)2)63(4,5)30-32-65(51,8)9)58-40-52-50(64(6,7)31-33-66(52,10)11)38-54(58)69(62)53-37-47(70(45-22-18-16-19-23-45)46-24-20-17-21-25-46)26-28-56(53)71(59)55-29-27-48-61(44(55)3)68(14,15)41-67(48,12)13/h16-29,34-40H,30-33,41H2,1-15H3/i1D3
• InChIKey: GCYLOAWUBUQBAC-FIBGUPNXSA-N
• XLogP: 16.82
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.21
LogP ≤ 5	16.82
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 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine?

The IUPAC name of 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine (CID 167391389) is 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine.

What is the SMILES notation for 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine?

The canonical SMILES for 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1C)C(C)(C)CC4(C)C)c1ccc(N(c4ccccc4)c4ccccc4)cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine?

The InChIKey is GCYLOAWUBUQBAC-FIBGUPNXSA-N. The full InChI is InChI=1S/C68H76BN3/c1-42-34-59-62-60(35-42)72(57-39-51-49(36-43(57)2)63(4,5)30-32-65(51,8)9)58-40-52-50(64(6,7)31-33-66(52,10)11)38-54(58)69(62)53-37-47(70(45-22-18-16-19-23-45)46-24-20-17-21-25-46)26-28-56(53)71(59)55-29-27-48-61(44(55)3)68(14,15)41-67(48,12)13/h16-29,34-40H,30-33,41H2,1-15H3/i1D3.

What are the key properties of 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine?

5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine has a molecular weight of 949.21 g/mol, XLogP of 16.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8-tetramethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-(1,1,3,3,4-pentamethyl-2H-inden-5-yl)-N,N-diphenyl-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-nonaen-22-amine is sourced from PubChem (CID 167391389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).