4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C66H71BN2S — CID 176786363

About 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 176786363) has the molecular formula C66H71BN2S and a molecular weight of 935.19 g/mol. Its IUPAC name is 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 176786363
• Molecular Formula: C66H71BN2S
• Molecular Weight: 935.19 g/mol
• Exact Mass: 934.54
• IUPAC Name: 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
• SMILES: CC(C)(C)c1ccc(-c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5sc6ccc(C(C)(C)C)cc6c5N(c5ccc(C6CCCCC6)cc5-c5ccccc5)c5cc(C(C)(C)C)cc3c54)cc2)cc1
• InChI: InChI=1S/C66H71BN2S/c1-63(2,3)47-28-23-43(24-29-47)44-25-32-51(33-26-44)68-56-35-30-49(65(7,8)9)39-54(56)67-60-57(68)40-50(66(10,11)12)41-58(60)69(61-53-38-48(64(4,5)6)31-36-59(53)70-62(61)67)55-34-27-46(42-19-15-13-16-20-42)37-52(55)45-21-17-14-18-22-45/h14,17-18,21-42H,13,15-16,19-20H2,1-12H3
• InChIKey: DCFIRGCXGKFIHT-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.19
LogP ≤ 5	17.56
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 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 176786363) is 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(-c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5sc6ccc(C(C)(C)C)cc6c5N(c5ccc(C6CCCCC6)cc5-c5ccccc5)c5cc(C(C)(C)C)cc3c54)cc2)cc1.

What is the InChIKey of 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is DCFIRGCXGKFIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71BN2S/c1-63(2,3)47-28-23-43(24-29-47)44-25-32-51(33-26-44)68-56-35-30-49(65(7,8)9)39-54(56)67-60-57(68)40-50(66(10,11)12)41-58(60)69(61-53-38-48(64(4,5)6)31-36-59(53)70-62(61)67)55-34-27-46(42-19-15-13-16-20-42)37-52(55)45-21-17-14-18-22-45/h14,17-18,21-42H,13,15-16,19-20H2,1-12H3.

What are the key properties of 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 935.19 g/mol, XLogP of 17.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,18-tritert-butyl-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-cyclohexyl-2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 176786363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).