4-tert-butyl-8,19-bis(4-tert-butylphenyl)-11-carbazol-9-yl-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

C69H71BN4S — CID 163960508

About 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-11-carbazol-9-yl-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)-11-carbazol-9-yl-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 163960508) has the molecular formula C69H71BN4S and a molecular weight of 999.23 g/mol. Its IUPAC name is 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-11-carbazol-9-yl-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)-11-carbazol-9-yl-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: 163960508
• Molecular Formula: C69H71BN4S
• Molecular Weight: 999.23 g/mol
• Exact Mass: 998.55
• IUPAC Name: 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-11-carbazol-9-yl-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)c3cc(-n5c6ccccc6c6ccccc65)cc(c32)N4c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
• InChI: InChI=1S/C69H71BN4S/c1-65(2,3)43-26-24-42(25-27-43)64-71-55-41-59-54(40-62(55)75-64)70-53-37-45(67(7,8)9)30-33-58(53)72(48-31-28-44(29-32-48)66(4,5)6)60-38-50(73-56-22-18-16-20-51(56)52-21-17-19-23-57(52)73)39-61(63(60)70)74(59)49-35-46(68(10,11)12)34-47(36-49)69(13,14)15/h16-41H,1-15H3
• InChIKey: IQIUVZDCSRUXRO-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 24.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.23
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-11-carbazol-9-yl-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)-11-carbazol-9-yl-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 163960508) is 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-11-carbazol-9-yl-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)-11-carbazol-9-yl-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)-11-carbazol-9-yl-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)c3cc(-n5c6ccccc6c6ccccc65)cc(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)-11-carbazol-9-yl-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 IQIUVZDCSRUXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H71BN4S/c1-65(2,3)43-26-24-42(25-27-43)64-71-55-41-59-54(40-62(55)75-64)70-53-37-45(67(7,8)9)30-33-58(53)72(48-31-28-44(29-32-48)66(4,5)6)60-38-50(73-56-22-18-16-20-51(56)52-21-17-19-23-57(52)73)39-61(63(60)70)74(59)49-35-46(68(10,11)12)34-47(36-49)69(13,14)15/h16-41H,1-15H3.

What are the key properties of 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-11-carbazol-9-yl-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)-11-carbazol-9-yl-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 999.23 g/mol, XLogP of 17.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8,19-bis(4-tert-butylphenyl)-11-carbazol-9-yl-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 163960508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).