4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

C56H67BN2S — CID 174046244

About 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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

4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 174046244) has the molecular formula C56H67BN2S and a molecular weight of 811.04 g/mol. Its IUPAC name is 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: 174046244
• Molecular Formula: C56H67BN2S
• Molecular Weight: 811.04 g/mol
• Exact Mass: 810.51
• IUPAC Name: 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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: CCCCc1ccc(N2c3ccc(CCCC)cc3B3c4sc5cc(CCCC)ccc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(CCCC)cc2c43)cc1
• InChI: InChI=1S/C56H67BN2S/c1-9-13-17-38-21-25-42(26-22-38)58-48-30-24-39(18-14-10-2)33-47(48)57-52-49(58)34-41(20-16-12-4)35-50(52)59(43-27-29-45-46(37-43)56(7,8)32-31-55(45,5)6)53-44-28-23-40(19-15-11-3)36-51(44)60-54(53)57/h21-30,33-37H,9-20,31-32H2,1-8H3
• InChIKey: ZIUJGSMHZVSINW-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.04
LogP ≤ 5	14.70
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 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 174046244) is 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 CCCCc1ccc(N2c3ccc(CCCC)cc3B3c4sc5cc(CCCC)ccc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(CCCC)cc2c43)cc1.

What is the InChIKey of 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 ZIUJGSMHZVSINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67BN2S/c1-9-13-17-38-21-25-42(26-22-38)58-48-30-24-39(18-14-10-2)33-47(48)57-52-49(58)34-41(20-16-12-4)35-50(52)59(43-27-29-45-46(37-43)56(7,8)32-31-55(45,5)6)53-44-28-23-40(19-15-11-3)36-51(44)60-54(53)57/h21-30,33-37H,9-20,31-32H2,1-8H3.

What are the key properties of 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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?

4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 811.04 g/mol, XLogP of 14.70, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11,19-tributyl-8-(4-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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 174046244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).