4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene

C64H61BN2S — CID 177085522

About 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene

4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 177085522) has the molecular formula C64H61BN2S and a molecular weight of 901.08 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene
• PubChem CID: 177085522
• Molecular Formula: C64H61BN2S
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.46
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cccc2c43)cc1
• InChI: InChI=1S/C64H61BN2S/c1-61(2,3)41-23-28-45(29-24-41)66-52-33-26-44(64(10,11)12)37-50(52)65-58-53(66)17-14-18-54(58)67(59-49-36-43(63(7,8)9)27-34-55(49)68-60(59)65)51-32-25-42(62(4,5)6)35-48(51)46-30-21-40-20-19-38-15-13-16-39-22-31-47(46)57(40)56(38)39/h13-37H,1-12H3
• InChIKey: AAYCRZKVBHTIOY-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	16.74
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-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene (CID 177085522) is 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4cccc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is AAYCRZKVBHTIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H61BN2S/c1-61(2,3)41-23-28-45(29-24-41)66-52-33-26-44(64(10,11)12)37-50(52)65-58-53(66)17-14-18-54(58)67(59-49-36-43(63(7,8)9)27-34-55(49)68-60(59)65)51-32-25-42(62(4,5)6)35-48(51)46-30-21-40-20-19-38-15-13-16-39-22-31-47(46)57(40)56(38)39/h13-37H,1-12H3.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene?

4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 901.08 g/mol, XLogP of 16.74, 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-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-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(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 177085522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).