15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine

C76H88BN3 — CID 177058287

About 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine

15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine (PubChem CID 177058287) has the molecular formula C76H88BN3 and a molecular weight of 1054.37 g/mol. Its IUPAC name is 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine
• PubChem CID: 177058287
• Molecular Formula: C76H88BN3
• Molecular Weight: 1054.37 g/mol
• Exact Mass: 1053.71
• IUPAC Name: 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3cccc(-c4ccccc4)c3)ccc2B2c3cc4c(cc3N(c3c(C)cc(C(C)(C)C)cc3C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C76H88BN3/c1-47-37-54(72(8,9)10)38-48(2)69(47)79-64-44-59(78(57-31-29-53(30-32-57)71(5,6)7)58-28-24-27-52(41-58)51-25-22-21-23-26-51)33-34-62(64)77-63-45-60-61(76(19,20)36-35-75(60,17)18)46-65(63)80(67-43-56(74(14,15)16)42-66(79)68(67)77)70-49(3)39-55(40-50(70)4)73(11,12)13/h21-34,37-46H,35-36H2,1-20H3
• InChIKey: OKZKAQDJLZAFBG-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.37
LogP ≤ 5	19.68
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-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine (CID 177058287) is 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3cccc(-c4ccccc4)c3)ccc2B2c3cc4c(cc3N(c3c(C)cc(C(C)(C)C)cc3C)c3cc(C(C)(C)C)cc1c32)C(C)(C)CCC4(C)C.

What is the InChIKey of 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine?

The InChIKey is OKZKAQDJLZAFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H88BN3/c1-47-37-54(72(8,9)10)38-48(2)69(47)79-64-44-59(78(57-31-29-53(30-32-57)71(5,6)7)58-28-24-27-52(41-58)51-25-22-21-23-26-51)33-34-62(64)77-63-45-60-61(76(19,20)36-35-75(60,17)18)46-65(63)80(67-43-56(74(14,15)16)42-66(79)68(67)77)70-49(3)39-55(40-50(70)4)73(11,12)13/h21-34,37-46H,35-36H2,1-20H3.

What are the key properties of 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine?

15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine has a molecular weight of 1054.37 g/mol, XLogP of 19.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-N-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-N-(3-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-nonaen-21-amine is sourced from PubChem (CID 177058287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).