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

C59H58BN3S — CID 176593121

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

18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (PubChem CID 176593121) has the molecular formula C59H58BN3S and a molecular weight of 852.01 g/mol. Its IUPAC name is 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

Molecular Properties

• Compound Name: 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• PubChem CID: 176593121
• Molecular Formula: C59H58BN3S
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.44
• IUPAC Name: 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
• SMILES: CC(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c(c3)c3ccccc3n4C)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C59H58BN3S/c1-35(2)37-19-25-42(26-20-37)62-52-17-14-18-53-55(52)60(57-56(62)46-34-41(59(8,9)10)24-30-54(46)64-57)47-32-38(36(3)4)21-28-51(47)63(53)50-29-23-40(58(5,6)7)33-44(50)39-22-27-49-45(31-39)43-15-12-13-16-48(43)61(49)11/h12-36H,1-11H3
• InChIKey: PUKUTYFPPQEDRH-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene?

The IUPAC name of 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene (CID 176593121) is 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene.

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

The canonical SMILES for 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is CC(C)c1ccc(N2c3cccc4c3B(c3cc(C(C)C)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c(c3)c3ccccc3n4C)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

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

The InChIKey is PUKUTYFPPQEDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58BN3S/c1-35(2)37-19-25-42(26-20-37)62-52-17-14-18-53-55(52)60(57-56(62)46-34-41(59(8,9)10)24-30-54(46)64-57)47-32-38(36(3)4)21-28-51(47)63(53)50-29-23-40(58(5,6)7)33-44(50)39-22-27-49-45(31-39)43-15-12-13-16-48(43)61(49)11/h12-36H,1-11H3.

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

18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene has a molecular weight of 852.01 g/mol, XLogP of 15.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene is sourced from PubChem (CID 176593121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).