5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C53H63BN2 — CID 167392698

About 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 167392698) has the molecular formula C53H63BN2 and a molecular weight of 741.93 g/mol. Its IUPAC name is 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 167392698
• Molecular Formula: C53H63BN2
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.53
• IUPAC Name: 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CC4(C)C
• InChI: InChI=1S/C53H63BN2/c1-32-23-45-47-46(24-32)56(36-20-21-37-38(27-36)51(10,11)30-50(37,8)9)44-29-40-39(52(12,13)31-53(40,14)15)28-42(44)54(47)41-22-19-34(49(5,6)7)26-43(41)55(45)35-18-16-17-33(25-35)48(2,3)4/h16-29H,30-31H2,1-15H3/i1D3
• InChIKey: KTELHYKINBWKGD-FIBGUPNXSA-N
• XLogP: 12.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	12.59
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 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 167392698) is 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1cccc(C(C)(C)C)c1)C(C)(C)CC4(C)C.

What is the InChIKey of 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is KTELHYKINBWKGD-FIBGUPNXSA-N. The full InChI is InChI=1S/C53H63BN2/c1-32-23-45-47-46(24-32)56(36-20-21-37-38(27-36)51(10,11)30-50(37,8)9)44-29-40-39(52(12,13)31-53(40,14)15)28-42(44)54(47)41-22-19-34(49(5,6)7)26-43(41)55(45)35-18-16-17-33(25-35)48(2,3)4/h16-29H,30-31H2,1-15H3/i1D3.

What are the key properties of 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 741.93 g/mol, XLogP of 12.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-(3-tert-butylphenyl)-18,18,20,20-tetramethyl-14-(1,1,3,3-tetramethyl-2H-inden-5-yl)-11-(trideuteriomethyl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 167392698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).