22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine

C74H76BN3 — CID 166497440

About 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine

22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine (PubChem CID 166497440) has the molecular formula C74H76BN3 and a molecular weight of 1018.25 g/mol. Its IUPAC name is 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine.

Molecular Properties

• Compound Name: 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine
• PubChem CID: 166497440
• Molecular Formula: C74H76BN3
• Molecular Weight: 1018.25 g/mol
• Exact Mass: 1017.61
• IUPAC Name: 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4-c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C74H76BN3/c1-70(2,3)50-33-37-55(38-34-50)77-65-40-36-52(72(7,8)9)44-62(65)75-63-47-60-61(74(12,13)42-41-73(60,10)11)48-66(63)78(68-46-56(45-67(77)69(68)75)76(53-27-19-15-20-28-53)54-29-21-16-22-30-54)64-39-35-51(71(4,5)6)43-59(64)58-32-24-23-31-57(58)49-25-17-14-18-26-49/h14-40,43-48H,41-42H2,1-13H3
• InChIKey: CBTIKJCYCVXFSA-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.25
LogP ≤ 5	18.81
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-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine?

The IUPAC name of 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine (CID 166497440) is 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine.

What is the SMILES notation for 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine?

The canonical SMILES for 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4-c4ccccc4)c4cc(N(c6ccccc6)c6ccccc6)cc2c43)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine?

The InChIKey is CBTIKJCYCVXFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76BN3/c1-70(2,3)50-33-37-55(38-34-50)77-65-40-36-52(72(7,8)9)44-62(65)75-63-47-60-61(74(12,13)42-41-73(60,10)11)48-66(63)78(68-46-56(45-67(77)69(68)75)76(53-27-19-15-20-28-53)54-29-21-16-22-30-54)64-39-35-51(71(4,5)6)43-59(64)58-32-24-23-31-57(58)49-25-17-14-18-26-49/h14-40,43-48H,41-42H2,1-13H3.

What are the key properties of 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine?

22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine has a molecular weight of 1018.25 g/mol, XLogP of 18.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-18-(4-tert-butylphenyl)-12-[4-tert-butyl-2-(2-phenylphenyl)phenyl]-5,5,8,8-tetramethyl-N,N-diphenyl-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-15-amine is sourced from PubChem (CID 166497440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).