N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine

C51H46BN5 — CID 171448506

About N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine

N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine (PubChem CID 171448506) has the molecular formula C51H46BN5 and a molecular weight of 739.78 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine
• PubChem CID: 171448506
• Molecular Formula: C51H46BN5
• Molecular Weight: 739.78 g/mol
• Exact Mass: 739.38
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccn3c4c(nc3c2)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)cc1
• InChI: InChI=1S/C51H46BN5/c1-50(2,3)35-24-28-39(29-25-35)55(40-30-26-36(27-31-40)51(4,5)6)41-32-33-54-46(34-41)53-48-49(54)57(38-18-11-8-12-19-38)45-23-15-22-44-47(45)52(48)42-20-13-14-21-43(42)56(44)37-16-9-7-10-17-37/h7-34H,1-6H3
• InChIKey: PCBHNNHZYHKUNN-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 27.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.78
LogP ≤ 5	11.48
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 N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine (CID 171448506) is N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccn3c4c(nc3c2)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N4c2ccccc2)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine?

The InChIKey is PCBHNNHZYHKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46BN5/c1-50(2,3)35-24-28-39(29-25-35)55(40-30-26-36(27-31-40)51(4,5)6)41-32-33-54-46(34-41)53-48-49(54)57(38-18-11-8-12-19-38)45-23-15-22-44-47(45)52(48)42-20-13-14-21-43(42)56(44)37-16-9-7-10-17-37/h7-34H,1-6H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine?

N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine has a molecular weight of 739.78 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-8,14-diphenyl-8,14,16,22-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),17,19,21-decaen-19-amine is sourced from PubChem (CID 171448506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).