4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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

C66H63BN2S — CID 171740646

About 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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

4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 171740646) has the molecular formula C66H63BN2S and a molecular weight of 927.12 g/mol. Its IUPAC name is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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: 171740646
• Molecular Formula: C66H63BN2S
• Molecular Weight: 927.12 g/mol
• Exact Mass: 926.48
• IUPAC Name: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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: CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3cccc4c5ccccc5c5ccccc5c34)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C66H63BN2S/c1-63(2,3)40-27-32-44(33-28-40)68-56-25-18-26-57-60(56)67(62-61(68)52-38-42(65(7,8)9)31-36-58(52)70-62)53-39-43(66(10,11)12)30-35-55(53)69(57)54-34-29-41(64(4,5)6)37-51(54)50-24-17-23-49-47-20-14-13-19-45(47)46-21-15-16-22-48(46)59(49)50/h13-39H,1-12H3
• InChIKey: CKNBGKRVWSDCFX-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.12
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 171740646) is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 CC(C)(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3cccc4c5ccccc5c5ccccc5c34)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 CKNBGKRVWSDCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H63BN2S/c1-63(2,3)40-27-32-44(33-28-40)68-56-25-18-26-57-60(56)67(62-61(68)52-38-42(65(7,8)9)31-36-58(52)70-62)53-39-43(66(10,11)12)30-35-55(53)69(57)54-34-29-41(64(4,5)6)37-51(54)50-24-17-23-49-47-20-14-13-19-45(47)46-21-15-16-22-48(46)59(49)50/h13-39H,1-12H3.

What are the key properties of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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?

4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 927.12 g/mol, XLogP of 17.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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 171740646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).