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

C53H57BN2S — CID 163723451

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

18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene (PubChem CID 163723451) has the molecular formula C53H57BN2S and a molecular weight of 764.93 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene
• PubChem CID: 163723451
• Molecular Formula: C53H57BN2S
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.43
• IUPAC Name: 18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene
• SMILES: CCCCc1ccc(N2C3=C(B4c5sc6ccc(C(C)(C)C)cc6c5N(c5ccc(CCCC)cc5-c5ccccc5)c5cc(C)cc2c54)C(C)C(C)C=C3)cc1
• InChI: InChI=1S/C53H57BN2S/c1-9-11-16-37-21-25-41(26-22-37)55-45-27-20-35(4)36(5)49(45)54-50-46(55)30-34(3)31-47(50)56(51-43-33-40(53(6,7)8)24-29-48(43)57-52(51)54)44-28-23-38(17-12-10-2)32-42(44)39-18-14-13-15-19-39/h13-15,18-33,35-36H,9-12,16-17H2,1-8H3
• InChIKey: KTORFDKDMFLDAA-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	14.04
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 18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene?

The IUPAC name of 18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene (CID 163723451) is 18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene.

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

The canonical SMILES for 18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene is CCCCc1ccc(N2C3=C(B4c5sc6ccc(C(C)(C)C)cc6c5N(c5ccc(CCCC)cc5-c5ccccc5)c5cc(C)cc2c54)C(C)C(C)C=C3)cc1.

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

The InChIKey is KTORFDKDMFLDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57BN2S/c1-9-11-16-37-21-25-41(26-22-37)55-45-27-20-35(4)36(5)49(45)54-50-46(55)30-34(3)31-47(50)56(51-43-33-40(53(6,7)8)24-29-48(43)57-52(51)54)44-28-23-38(17-12-10-2)32-42(44)39-18-14-13-15-19-39/h13-15,18-33,35-36H,9-12,16-17H2,1-8H3.

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

18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene has a molecular weight of 764.93 g/mol, XLogP of 14.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-butylphenyl)-14-(4-butyl-2-phenylphenyl)-3,4,11-trimethyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),5,9(24),10,12,15(23),16(21),17,19-nonaene is sourced from PubChem (CID 163723451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).