6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene

C59H47BN2 — CID 177088925

About 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene

6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene (PubChem CID 177088925) has the molecular formula C59H47BN2 and a molecular weight of 794.85 g/mol. Its IUPAC name is 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene.

Molecular Properties

• Compound Name: 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene
• PubChem CID: 177088925
• Molecular Formula: C59H47BN2
• Molecular Weight: 794.85 g/mol
• Exact Mass: 794.38
• IUPAC Name: 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene
• SMILES: Cc1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2c3c1-c1cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(c14)B3c1ccc3ccc4cccc5c4c3c1n5-2
• InChI: InChI=1S/C59H47BN2/c1-34-44(41-28-39(35-15-10-8-11-16-35)27-40(29-41)36-17-12-9-13-18-36)33-51-55-52(34)47-32-43(59(5,6)7)31-46-45-30-42(58(2,3)4)24-26-49(45)62(56(46)47)60(55)48-25-23-38-22-21-37-19-14-20-50-53(37)54(38)57(48)61(50)51/h8-33H,1-7H3
• InChIKey: KFIGJPDVLWSPLO-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.85
LogP ≤ 5	14.33
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene?

The IUPAC name of 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene (CID 177088925) is 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene.

What is the SMILES notation for 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene?

The canonical SMILES for 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene is Cc1c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc2c3c1-c1cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n(c14)B3c1ccc3ccc4cccc5c4c3c1n5-2.

What is the InChIKey of 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene?

The InChIKey is KFIGJPDVLWSPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47BN2/c1-34-44(41-28-39(35-15-10-8-11-16-35)27-40(29-41)36-17-12-9-13-18-36)33-51-55-52(34)47-32-43(59(5,6)7)31-46-45-30-42(58(2,3)4)24-26-49(45)62(56(46)47)60(55)48-25-23-38-22-21-37-19-14-20-50-53(37)54(38)57(48)61(50)51/h8-33H,1-7H3.

What are the key properties of 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene?

6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene has a molecular weight of 794.85 g/mol, XLogP of 14.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-ditert-butyl-16-(3,5-diphenylphenyl)-15-methyl-2,19-diaza-1-boradecacyclo[16.15.1.12,9.03,8.014,34.019,23.020,33.021,30.022,27.013,35]pentatriaconta-3(8),4,6,9(35),10,12,14,16,18(34),20(33),21(30),22(27),23,25,28,31-hexadecaene is sourced from PubChem (CID 177088925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).