8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C46H53BN2S — CID 170672183

About 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 170672183) has the molecular formula C46H53BN2S and a molecular weight of 679.84 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 170672183
• Molecular Formula: C46H53BN2S
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.42
• IUPAC Name: 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(C1CC4CCC1C4)c1ccc(C(C)(C)C)cc1B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C46H53BN2S/c1-27-21-38-41-39(22-27)49(37-24-28-11-12-29(37)23-28)36-19-15-32(46(8,9)10)26-35(36)47(41)43-42(34-25-31(45(5,6)7)16-20-40(34)50-43)48(38)33-17-13-30(14-18-33)44(2,3)4/h13-22,25-26,28-29,37H,11-12,23-24H2,1-10H3/i1D3
• InChIKey: NIJSIRJDUPCUCG-FIBGUPNXSA-N
• XLogP: 11.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	11.04
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 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 170672183) is 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(C1CC4CCC1C4)c1ccc(C(C)(C)C)cc1B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is NIJSIRJDUPCUCG-FIBGUPNXSA-N. The full InChI is InChI=1S/C46H53BN2S/c1-27-21-38-41-39(22-27)49(37-24-28-11-12-29(37)23-28)36-19-15-32(46(8,9)10)26-35(36)47(41)43-42(34-25-31(45(5,6)7)16-20-40(34)50-43)48(38)33-17-13-30(14-18-33)44(2,3)4/h13-22,25-26,28-29,37H,11-12,23-24H2,1-10H3/i1D3.

What are the key properties of 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 679.84 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 170672183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).