5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine

C72H72BN5 — CID 171448584

About 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine

5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine (PubChem CID 171448584) has the molecular formula C72H72BN5 and a molecular weight of 1018.21 g/mol. Its IUPAC name is 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine.

Molecular Properties

• Compound Name: 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine
• PubChem CID: 171448584
• Molecular Formula: C72H72BN5
• Molecular Weight: 1018.21 g/mol
• Exact Mass: 1017.59
• IUPAC Name: 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccn3c2N4c2ccccc2)cc1
• InChI: InChI=1S/C72H72BN5/c1-69(2,3)49-26-34-55(35-27-49)75(56-36-28-50(29-37-56)70(4,5)6)59-42-43-62-66(48-59)77(53-20-15-13-16-21-53)64-24-19-25-65-67(64)73(62)63-47-61-46-60(44-45-74(61)68(63)78(65)54-22-17-14-18-23-54)76(57-38-30-51(31-39-57)71(7,8)9)58-40-32-52(33-41-58)72(10,11)12/h13-48H,1-12H3
• InChIKey: AYOYJDVOTIUNOC-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 17.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.21
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine?

The IUPAC name of 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine (CID 171448584) is 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine.

What is the SMILES notation for 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine?

The canonical SMILES for 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2cc3cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)ccn3c2N4c2ccccc2)cc1.

What is the InChIKey of 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine?

The InChIKey is AYOYJDVOTIUNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72BN5/c1-69(2,3)49-26-34-55(35-27-49)75(56-36-28-50(29-37-56)70(4,5)6)59-42-43-62-66(48-59)77(53-20-15-13-16-21-53)64-24-19-25-65-67(64)73(62)63-47-61-46-60(44-45-74(61)68(63)78(65)54-22-17-14-18-23-54)76(57-38-30-51(31-39-57)71(7,8)9)58-40-32-52(33-41-58)72(10,11)12/h13-48H,1-12H3.

What are the key properties of 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine?

5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine has a molecular weight of 1018.21 g/mol, XLogP of 18.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaene-5,19-diamine is sourced from PubChem (CID 171448584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).