18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-ethyl-14-(4-ethylphenyl)-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

C57H54BN3S — CID 176592785

About 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-ethyl-14-(4-ethylphenyl)-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-ethyl-14-(4-ethylphenyl)-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 176592785) has the molecular formula C57H54BN3S and a molecular weight of 823.96 g/mol. Its IUPAC name is 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-ethyl-14-(4-ethylphenyl)-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-ethyl-14-(4-ethylphenyl)-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: 176592785
• Molecular Formula: C57H54BN3S
• Molecular Weight: 823.96 g/mol
• Exact Mass: 823.41
• IUPAC Name: 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-ethyl-14-(4-ethylphenyl)-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: CCc1ccc(N2c3cccc4c3B(c3cc(CC)ccc3N4c3ccc(C(C)(C)C)cc3-c3ccc4c(c3)c3ccccc3n4C)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C57H54BN3S/c1-10-35-19-25-40(26-20-35)60-50-17-14-18-51-53(50)58(55-54(60)44-34-39(57(6,7)8)24-30-52(44)62-55)45-31-36(11-2)21-27-49(45)61(51)48-29-23-38(56(3,4)5)33-42(48)37-22-28-47-43(32-37)41-15-12-13-16-46(41)59(47)9/h12-34H,10-11H2,1-9H3
• InChIKey: JFAMRIFUJPRODV-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.96
LogP ≤ 5	14.02
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-ethyl-14-(4-ethylphenyl)-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-ethyl-14-(4-ethylphenyl)-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 176592785) is 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-ethyl-14-(4-ethylphenyl)-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-ethyl-14-(4-ethylphenyl)-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-ethyl-14-(4-ethylphenyl)-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 CCc1ccc(N2c3cccc4c3B(c3cc(CC)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-ethyl-14-(4-ethylphenyl)-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 JFAMRIFUJPRODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54BN3S/c1-10-35-19-25-40(26-20-35)60-50-17-14-18-51-53(50)58(55-54(60)44-34-39(57(6,7)8)24-30-52(44)62-55)45-31-36(11-2)21-27-49(45)61(51)48-29-23-38(56(3,4)5)33-42(48)37-22-28-47-43(32-37)41-15-12-13-16-46(41)59(47)9/h12-34H,10-11H2,1-9H3.

What are the key properties of 18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-ethyl-14-(4-ethylphenyl)-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-ethyl-14-(4-ethylphenyl)-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 823.96 g/mol, XLogP of 14.02, 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-ethyl-14-(4-ethylphenyl)-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 176592785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).