11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine

C74H77BN6 — CID 158310519

About 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine

11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine (PubChem CID 158310519) has the molecular formula C74H77BN6 and a molecular weight of 1061.28 g/mol. Its IUPAC name is 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine
• PubChem CID: 158310519
• Molecular Formula: C74H77BN6
• Molecular Weight: 1061.28 g/mol
• Exact Mass: 1060.63
• IUPAC Name: 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc3nn(-c5ccccc5)nc3cc2N4c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1
• InChI: InChI=1S/C74H77BN6/c1-70(2,3)49-26-33-54(34-27-49)78(64-41-32-52(73(10,11)12)42-59(64)48-22-18-16-19-23-48)58-39-40-60-65(45-58)79(55-35-28-50(29-36-55)71(4,5)6)67-43-53(74(13,14)15)44-68-69(67)75(60)61-46-62-63(77-81(76-62)57-24-20-17-21-25-57)47-66(61)80(68)56-37-30-51(31-38-56)72(7,8)9/h16-47H,1-15H3
• InChIKey: SZAKZNRPLRTYSQ-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 40.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.28
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The IUPAC name of 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine (CID 158310519) is 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc3nn(-c5ccccc5)nc3cc2N4c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2-c2ccccc2)cc1.

What is the InChIKey of 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

The InChIKey is SZAKZNRPLRTYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H77BN6/c1-70(2,3)49-26-33-54(34-27-49)78(64-41-32-52(73(10,11)12)42-59(64)48-22-18-16-19-23-48)58-39-40-60-65(45-58)79(55-35-28-50(29-36-55)71(4,5)6)67-43-53(74(13,14)15)44-68-69(67)75(60)61-46-62-63(77-81(76-62)57-24-20-17-21-25-57)47-66(61)80(68)56-37-30-51(31-38-56)72(7,8)9/h16-47H,1-15H3.

What are the key properties of 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine?

11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine has a molecular weight of 1061.28 g/mol, XLogP of 18.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,8,14-tris(4-tert-butylphenyl)-N-(4-tert-butyl-2-phenylphenyl)-19-phenyl-8,14,18,19,20-pentaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17,20,22-decaen-5-amine is sourced from PubChem (CID 158310519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).