16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene

C52H43BN2 — CID 156896439

About 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene

16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene (PubChem CID 156896439) has the molecular formula C52H43BN2 and a molecular weight of 706.74 g/mol. Its IUPAC name is 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene
• PubChem CID: 156896439
• Molecular Formula: C52H43BN2
• Molecular Weight: 706.74 g/mol
• Exact Mass: 706.35
• IUPAC Name: 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene
• SMILES: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5cc6ccccc6cc5cc2B4n2c4ccccc4c4cccc-3c42)cc(C(C)(C)C)c1
• InChI: InChI=1S/C52H43BN2/c1-51(2,3)38-25-36(26-39(31-38)52(4,5)6)37-27-44-43-21-14-20-42-41-19-12-13-22-46(41)55(50(42)43)53-45-28-34-23-32-15-10-11-16-33(32)24-35(34)29-47(45)54(48(30-37)49(44)53)40-17-8-7-9-18-40/h7-31H,1-6H3
• InChIKey: LVRJKGHUGZMMGS-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.74
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene?

The IUPAC name of 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene (CID 156896439) is 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene.

What is the SMILES notation for 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene?

The canonical SMILES for 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene is CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccccc2)c2cc5cc6ccccc6cc5cc2B4n2c4ccccc4c4cccc-3c42)cc(C(C)(C)C)c1.

What is the InChIKey of 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene?

The InChIKey is LVRJKGHUGZMMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BN2/c1-51(2,3)38-25-36(26-39(31-38)52(4,5)6)37-27-44-43-21-14-20-42-41-19-12-13-22-46(41)55(50(42)43)53-45-28-34-23-32-15-10-11-16-33(32)24-35(34)29-47(45)54(48(30-37)49(44)53)40-17-8-7-9-18-40/h7-31H,1-6H3.

What are the key properties of 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene?

16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene has a molecular weight of 706.74 g/mol, XLogP of 12.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,5-ditert-butylphenyl)-19-phenyl-2,19-diaza-1-boranonacyclo[16.15.1.12,9.03,8.014,34.020,33.022,31.024,29.013,35]pentatriaconta-3,5,7,9(35),10,12,14(34),15,17,20,22,24,26,28,30,32-hexadecaene is sourced from PubChem (CID 156896439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).