18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine

C68H64BN3 — CID 167391273

About 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine

18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine (PubChem CID 167391273) has the molecular formula C68H64BN3 and a molecular weight of 937.11 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine.

Molecular Properties

• Compound Name: 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine
• PubChem CID: 167391273
• Molecular Formula: C68H64BN3
• Molecular Weight: 937.11 g/mol
• Exact Mass: 936.54
• IUPAC Name: 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1cc(-c2ccccc2)ccc1C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C68H64BN3/c1-45-38-63-65-64(39-45)72(60-40-49(31-30-46(60)2)47-22-14-10-15-23-47)62-44-56-55(67(6,7)36-37-68(56,8)9)43-58(62)69(65)57-34-33-53(70(51-26-18-12-19-27-51)52-28-20-13-21-29-52)42-61(57)71(63)59-35-32-50(66(3,4)5)41-54(59)48-24-16-11-17-25-48/h10-35,38-44H,36-37H2,1-9H3/i1D3
• InChIKey: GUEMQFXIXGGNOZ-FIBGUPNXSA-N
• XLogP: 16.84
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.11
LogP ≤ 5	16.84
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 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine?

The IUPAC name of 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine (CID 167391273) is 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine.

What is the SMILES notation for 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine?

The canonical SMILES for 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc3c(cc1N2c1cc(-c2ccccc2)ccc1C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine?

The InChIKey is GUEMQFXIXGGNOZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C68H64BN3/c1-45-38-63-65-64(39-45)72(60-40-49(31-30-46(60)2)47-22-14-10-15-23-47)62-44-56-55(67(6,7)36-37-68(56,8)9)43-58(62)69(65)57-34-33-53(70(51-26-18-12-19-27-51)52-28-20-13-21-29-52)42-61(57)71(63)59-35-32-50(66(3,4)5)41-54(59)48-24-16-11-17-25-48/h10-35,38-44H,36-37H2,1-9H3/i1D3.

What are the key properties of 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine?

18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine has a molecular weight of 937.11 g/mol, XLogP of 16.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-5-phenylphenyl)-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-21-amine is sourced from PubChem (CID 167391273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).