16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine

C53H40BN3 — CID 164787511

About 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine

16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine (PubChem CID 164787511) has the molecular formula C53H40BN3 and a molecular weight of 729.74 g/mol. Its IUPAC name is 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine.

Molecular Properties

• Compound Name: 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine
• PubChem CID: 164787511
• Molecular Formula: C53H40BN3
• Molecular Weight: 729.74 g/mol
• Exact Mass: 729.33
• IUPAC Name: 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine
• SMILES: CC1(C)C2=C(B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccccc4)c4cccc(c43)N2c2cccc(-c3ccccc3)c2)c2ccccc21
• InChI: InChI=1S/C53H40BN3/c1-53(2)45-30-16-15-29-44(45)50-52(53)57(42-28-17-21-38(35-42)37-19-7-3-8-20-37)48-32-18-31-47-51(48)54(50)46-34-33-43(36-49(46)56(47)41-26-13-6-14-27-41)55(39-22-9-4-10-23-39)40-24-11-5-12-25-40/h3-36H,1-2H3
• InChIKey: LQBPQZQCEQIOSZ-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.74
LogP ≤ 5	12.61
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 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The IUPAC name of 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine (CID 164787511) is 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine.

What is the SMILES notation for 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The canonical SMILES for 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine is CC1(C)C2=C(B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccccc4)c4cccc(c43)N2c2cccc(-c3ccccc3)c2)c2ccccc21.

What is the InChIKey of 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

The InChIKey is LQBPQZQCEQIOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40BN3/c1-53(2)45-30-16-15-29-44(45)50-52(53)57(42-28-17-21-38(35-42)37-19-7-3-8-20-37)48-32-18-31-47-51(48)54(50)46-34-33-43(36-49(46)56(47)41-26-13-6-14-27-41)55(39-22-9-4-10-23-39)40-24-11-5-12-25-40/h3-36H,1-2H3.

What are the key properties of 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine?

16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine has a molecular weight of 729.74 g/mol, XLogP of 12.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16-dimethyl-N,N,8-triphenyl-14-(3-phenylphenyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17,19,21-decaen-5-amine is sourced from PubChem (CID 164787511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).