17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C51H63BN2 — CID 159191077

About 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 159191077) has the molecular formula C51H63BN2 and a molecular weight of 720.93 g/mol. Its IUPAC name is 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 159191077
• Molecular Formula: C51H63BN2
• Molecular Weight: 720.93 g/mol
• Exact Mass: 720.55
• IUPAC Name: 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]C([2H])([2H])C(C)(C)c1ccc(N2c3ccc(C(C)(C)C([2H])([2H])[2H])cc3B3c4ccc(C(C)(C)C)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C)cc2c43)cc1
• InChI: InChI=1S/C51H63BN2/c1-32-25-44-46-45(26-32)54(39-28-36(50(11,12)13)27-37(29-39)51(14,15)16)43-31-35(49(8,9)10)19-23-40(43)52(46)41-30-34(48(5,6)7)20-24-42(41)53(44)38-21-17-33(18-22-38)47(2,3)4/h17-31H,1-16H3/i2D3,5D3
• InChIKey: LARIFKCIVREZGR-JLCFXFTCSA-N
• XLogP: 12.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.93
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 159191077) is 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]C([2H])([2H])C(C)(C)c1ccc(N2c3ccc(C(C)(C)C([2H])([2H])[2H])cc3B3c4ccc(C(C)(C)C)cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C)cc2c43)cc1.

What is the InChIKey of 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is LARIFKCIVREZGR-JLCFXFTCSA-N. The full InChI is InChI=1S/C51H63BN2/c1-32-25-44-46-45(26-32)54(39-28-36(50(11,12)13)27-37(29-39)51(14,15)16)43-31-35(49(8,9)10)19-23-40(43)52(46)41-30-34(48(5,6)7)20-24-42(41)53(44)38-21-17-33(18-22-38)47(2,3)4/h17-31H,1-16H3/i2D3,5D3.

What are the key properties of 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 720.93 g/mol, XLogP of 12.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-14-(3,5-ditert-butylphenyl)-11-methyl-4-(1,1,1-trideuterio-2-methylpropan-2-yl)-8-[4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 159191077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).