18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

C58H63BN2S — CID 176593029

About 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene

18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176593029) has the molecular formula C58H63BN2S and a molecular weight of 831.03 g/mol. Its IUPAC name is 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176593029
• Molecular Formula: C58H63BN2S
• Molecular Weight: 831.03 g/mol
• Exact Mass: 830.48
• IUPAC Name: 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CCC(C)(C)c1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c(c1)CCC2
• InChI: InChI=1S/C58H63BN2S/c1-13-58(11,12)42-25-30-48-46(35-42)59-52-49(60(43-27-22-39(23-28-43)55(2,3)4)53-45-34-41(57(8,9)10)26-31-51(45)62-54(53)59)18-15-19-50(52)61(48)47-29-24-40(56(5,6)7)33-44(47)38-21-20-36-16-14-17-37(36)32-38/h15,18-35H,13-14,16-17H2,1-12H3
• InChIKey: QPQZZFZTNHYHGZ-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.03
LogP ≤ 5	14.72
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-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 176593029) is 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

What is the SMILES notation for 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The canonical SMILES for 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CCC(C)(C)c1ccc2c(c1)B1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2c(c1)CCC2.

What is the InChIKey of 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The InChIKey is QPQZZFZTNHYHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63BN2S/c1-13-58(11,12)42-25-30-48-46(35-42)59-52-49(60(43-27-22-39(23-28-43)55(2,3)4)53-45-34-41(57(8,9)10)26-31-51(45)62-54(53)59)18-15-19-50(52)61(48)47-29-24-40(56(5,6)7)33-44(47)38-21-20-36-16-14-17-37(36)32-38/h15,18-35H,13-14,16-17H2,1-12H3.

What are the key properties of 18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

18-tert-butyl-8-[4-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 831.03 g/mol, XLogP of 14.72, 5 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-tert-butyl-2-(2,3-dihydro-1H-inden-5-yl)phenyl]-14-(4-tert-butylphenyl)-4-(2-methylbutan-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176593029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).