15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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

C72H80BN3 — CID 177058507

About 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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 177058507) has the molecular formula C72H80BN3 and a molecular weight of 998.26 g/mol. Its IUPAC name is 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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: 177058507
• Molecular Formula: C72H80BN3
• Molecular Weight: 998.26 g/mol
• Exact Mass: 997.64
• IUPAC Name: 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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(c3ccccc3)c3ccccc3-c3ccccc3)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/C72H80BN3/c1-45-36-50(68(5,6)7)37-46(2)66(45)75-61-42-54(74(53-28-22-19-23-29-53)60-31-25-24-30-55(60)49-26-20-18-21-27-49)32-33-58(61)73-59-43-56-57(72(16,17)35-34-71(56,14)15)44-62(59)76(64-41-52(70(11,12)13)40-63(75)65(64)73)67-47(3)38-51(39-48(67)4)69(8,9)10/h18-33,36-44H,34-35H2,1-17H3
• InChIKey: DBBPJHIFCQTSQX-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.26
LogP ≤ 5	18.38
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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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 177058507) is 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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(c3ccccc3)c3ccccc3-c3ccccc3)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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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 DBBPJHIFCQTSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80BN3/c1-45-36-50(68(5,6)7)37-46(2)66(45)75-61-42-54(74(53-28-22-19-23-29-53)60-31-25-24-30-55(60)49-26-20-18-21-27-49)32-33-58(61)73-59-43-56-57(72(16,17)35-34-71(56,14)15)44-62(59)76(64-41-52(70(11,12)13)40-63(75)65(64)73)67-47(3)38-51(39-48(67)4)69(8,9)10/h18-33,36-44H,34-35H2,1-17H3.

What are the key properties of 15-tert-butyl-12,18-bis(4-tert-butyl-2,6-dimethylphenyl)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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 998.26 g/mol, XLogP of 18.38, 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)-5,5,8,8-tetramethyl-N-phenyl-N-(2-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 177058507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).