15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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

C63H69BN2 — CID 167394234

About 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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

15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 167394234) has the molecular formula C63H69BN2 and a molecular weight of 865.07 g/mol. Its IUPAC name is 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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: 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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: 167394234
• Molecular Formula: C63H69BN2
• Molecular Weight: 865.07 g/mol
• Exact Mass: 864.56
• IUPAC Name: 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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: Cc1cc(-c2ccccc2)ccc1N1c2cc3c(cc2B2c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c42)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H69BN2/c1-40-33-43(41-21-17-15-18-22-41)25-28-52(40)65-55-39-49-48(62(11,12)31-32-63(49,13)14)38-51(55)64-50-35-45(60(5,6)7)27-30-54(50)66(57-37-46(61(8,9)10)36-56(65)58(57)64)53-29-26-44(59(2,3)4)34-47(53)42-23-19-16-20-24-42/h15-30,33-39H,31-32H2,1-14H3
• InChIKey: JCPIQLCDTXTILJ-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.07
LogP ≤ 5	15.65
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 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 167394234) is 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 Cc1cc(-c2ccccc2)ccc1N1c2cc3c(cc2B2c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc1c42)C(C)(C)CCC3(C)C.

What is the InChIKey of 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 JCPIQLCDTXTILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69BN2/c1-40-33-43(41-21-17-15-18-22-41)25-28-52(40)65-55-39-49-48(62(11,12)31-32-63(49,13)14)38-51(55)64-50-35-45(60(5,6)7)27-30-54(50)66(57-37-46(61(8,9)10)36-56(65)58(57)64)53-29-26-44(59(2,3)4)34-47(53)42-23-19-16-20-24-42/h15-30,33-39H,31-32H2,1-14H3.

What are the key properties of 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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?

15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 865.07 g/mol, XLogP of 15.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22-ditert-butyl-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-12-(2-methyl-4-phenylphenyl)-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 167394234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).