15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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

C57H74BN3 — CID 176602089

About 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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 176602089) has the molecular formula C57H74BN3 and a molecular weight of 812.05 g/mol. Its IUPAC name is 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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: 176602089
• Molecular Formula: C57H74BN3
• Molecular Weight: 812.05 g/mol
• Exact Mass: 811.60
• IUPAC Name: 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)nc2c43)C(C)(C)CCC5(C)C)cc1
• InChI: InChI=1S/C57H74BN3/c1-51(2,3)35-20-23-39(24-21-35)61-45-25-22-36(52(4,5)6)31-43(45)58-44-32-41-42(57(18,19)27-26-56(41,16)17)33-46(44)60(47-34-48(55(13,14)15)59-50(61)49(47)58)40-29-37(53(7,8)9)28-38(30-40)54(10,11)12/h20-25,28-34H,26-27H2,1-19H3
• InChIKey: SRSBGTKFKXUFJY-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.05
LogP ≤ 5	14.00
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 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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 176602089) is 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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 CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c(cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)nc2c43)C(C)(C)CCC5(C)C)cc1.

What is the InChIKey of 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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 SRSBGTKFKXUFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74BN3/c1-51(2,3)35-20-23-39(24-21-35)61-45-25-22-36(52(4,5)6)31-43(45)58-44-32-41-42(57(18,19)27-26-56(41,16)17)33-46(44)60(47-34-48(55(13,14)15)59-50(61)49(47)58)40-29-37(53(7,8)9)28-38(30-40)54(10,11)12/h20-25,28-34H,26-27H2,1-19H3.

What are the key properties of 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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 812.05 g/mol, XLogP of 14.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15,22-ditert-butyl-18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8-tetramethyl-12,16,18-triaza-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 176602089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).