21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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

C57H65BN2 — CID 166497755

About 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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

21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 166497755) has the molecular formula C57H65BN2 and a molecular weight of 788.97 g/mol. Its IUPAC name is 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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: 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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: 166497755
• Molecular Formula: C57H65BN2
• Molecular Weight: 788.97 g/mol
• Exact Mass: 788.52
• IUPAC Name: 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C57H65BN2/c1-36-29-50-52-51(30-36)60(47-26-24-39(54(5,6)7)32-42(47)37-19-16-15-17-20-37)49-35-44-43(56(11,12)27-28-57(44,13)14)34-46(49)58(52)45-25-23-40(55(8,9)10)33-48(45)59(50)41-22-18-21-38(31-41)53(2,3)4/h15-26,29-35H,27-28H2,1-14H3
• InChIKey: YMGQIEMFZZHBNB-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.97
LogP ≤ 5	13.99
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 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 166497755) is 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 YMGQIEMFZZHBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65BN2/c1-36-29-50-52-51(30-36)60(47-26-24-39(54(5,6)7)32-42(47)37-19-16-15-17-20-37)49-35-44-43(56(11,12)27-28-57(44,13)14)34-46(49)58(52)45-25-23-40(55(8,9)10)33-48(45)59(50)41-22-18-21-38(31-41)53(2,3)4/h15-26,29-35H,27-28H2,1-14H3.

What are the key properties of 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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?

21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 788.97 g/mol, XLogP of 13.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-18-(3-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15-pentamethyl-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 166497755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).