22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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

C57H64BFN2 — CID 166497629

About 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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

22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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 166497629) has the molecular formula C57H64BFN2 and a molecular weight of 806.96 g/mol. Its IUPAC name is 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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: 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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: 166497629
• Molecular Formula: C57H64BFN2
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.51
• IUPAC Name: 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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-c1ccccc1F)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C57H64BFN2/c1-35-29-50-52-51(30-35)61(47-25-21-37(54(5,6)7)31-41(47)40-17-15-16-18-46(40)59)49-34-43-42(56(11,12)27-28-57(43,13)14)33-45(49)58(52)44-32-38(55(8,9)10)22-26-48(44)60(50)39-23-19-36(20-24-39)53(2,3)4/h15-26,29-34H,27-28H2,1-14H3
• InChIKey: VMMJXYGNNYNSKL-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	14.13
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-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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 166497629) is 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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-c1ccccc1F)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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 VMMJXYGNNYNSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64BFN2/c1-35-29-50-52-51(30-35)61(47-25-21-37(54(5,6)7)31-41(47)40-17-15-16-18-46(40)59)49-34-43-42(56(11,12)27-28-57(43,13)14)33-45(49)58(52)44-32-38(55(8,9)10)22-26-48(44)60(50)39-23-19-36(20-24-39)53(2,3)4/h15-26,29-34H,27-28H2,1-14H3.

What are the key properties of 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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?

22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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 806.96 g/mol, XLogP of 14.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-12-[4-tert-butyl-2-(2-fluorophenyl)phenyl]-18-(4-tert-butylphenyl)-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 166497629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).