4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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

C57H64BN3S — CID 163896190

About 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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 163896190) has the molecular formula C57H64BN3S and a molecular weight of 834.04 g/mol. Its IUPAC name is 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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: 163896190
• Molecular Formula: C57H64BN3S
• Molecular Weight: 834.04 g/mol
• Exact Mass: 833.49
• IUPAC Name: 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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: CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)B2c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cccc(c32)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C57H64BN3S/c1-53(2,3)36-21-19-35(20-22-36)52-59-45-34-49-44(33-50(45)62-52)58-43-32-38(55(7,8)9)25-28-46(43)60(41-26-23-37(24-27-41)54(4,5)6)47-17-16-18-48(51(47)58)61(49)42-30-39(56(10,11)12)29-40(31-42)57(13,14)15/h16-34H,1-15H3
• InChIKey: WFHZNPUFUQUZDX-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 19.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.04
LogP ≤ 5	14.53
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 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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 163896190) is 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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 CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)B2c3cc(C(C)(C)C)ccc3N(c3ccc(C(C)(C)C)cc3)c3cccc(c32)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.

What is the InChIKey of 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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 WFHZNPUFUQUZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H64BN3S/c1-53(2,3)36-21-19-35(20-22-36)52-59-45-34-49-44(33-50(45)62-52)58-43-32-38(55(7,8)9)25-28-46(43)60(41-26-23-37(24-27-41)54(4,5)6)47-17-16-18-48(51(47)58)61(49)42-30-39(56(10,11)12)29-40(31-42)57(13,14)15/h16-34H,1-15H3.

What are the key properties of 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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 834.04 g/mol, XLogP of 14.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-20-thia-8,14,18-triaza-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 163896190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).