4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene

C55H59BN2S — CID 170940200

About 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene

4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene (PubChem CID 170940200) has the molecular formula C55H59BN2S and a molecular weight of 790.97 g/mol. Its IUPAC name is 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene.

Molecular Properties

• Compound Name: 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
• PubChem CID: 170940200
• Molecular Formula: C55H59BN2S
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.45
• IUPAC Name: 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1-c1ccc(C(C)(C)C)cc1)c1cc4cc(C(C)(C)C)sc4cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C55H59BN2S/c1-34-28-47-51-48(29-34)58(44-17-15-14-16-41(44)35-18-20-37(21-19-35)52(2,3)4)46-30-36-31-50(55(11,12)13)59-49(36)33-43(46)56(51)42-32-39(54(8,9)10)24-27-45(42)57(47)40-25-22-38(23-26-40)53(5,6)7/h14-33H,1-13H3
• InChIKey: RNGHAYNMQRSHPJ-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	14.15
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 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene?

The IUPAC name of 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene (CID 170940200) is 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene.

What is the SMILES notation for 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene?

The canonical SMILES for 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene is Cc1cc2c3c(c1)N(c1ccccc1-c1ccc(C(C)(C)C)cc1)c1cc4cc(C(C)(C)C)sc4cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene?

The InChIKey is RNGHAYNMQRSHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59BN2S/c1-34-28-47-51-48(29-34)58(44-17-15-14-16-41(44)35-18-20-37(21-19-35)52(2,3)4)46-30-36-31-50(55(11,12)13)59-49(36)33-43(46)56(51)42-32-39(54(8,9)10)24-27-45(42)57(47)40-25-22-38(23-26-40)53(5,6)7/h14-33H,1-13H3.

What are the key properties of 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene?

4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene has a molecular weight of 790.97 g/mol, XLogP of 14.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,19-ditert-butyl-8-(4-tert-butylphenyl)-14-[2-(4-tert-butylphenyl)phenyl]-11-methyl-20-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene is sourced from PubChem (CID 170940200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).