4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene

C71H68BN3S — CID 163961983

About 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene

4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene (PubChem CID 163961983) has the molecular formula C71H68BN3S and a molecular weight of 1006.23 g/mol. Its IUPAC name is 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene
• PubChem CID: 163961983
• Molecular Formula: C71H68BN3S
• Molecular Weight: 1006.23 g/mol
• Exact Mass: 1005.52
• IUPAC Name: 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene
• SMILES: CC(C)(C)c1ccc(-c2ccc(-c3nc4cc5c(cc4s3)N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(C(C)(C)C)cc4c3B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C71H68BN3S/c1-68(2,3)50-32-30-46(31-33-50)45-26-28-49(29-27-45)67-73-59-43-58-61(44-64(59)76-67)75(66-55(47-20-15-13-16-21-47)24-19-25-56(66)48-22-17-14-18-23-48)63-42-53(71(10,11)12)41-62-65(63)72(58)57-40-52(70(7,8)9)36-39-60(57)74(62)54-37-34-51(35-38-54)69(4,5)6/h13-44H,1-12H3
• InChIKey: PWPVHXNJRVZRHT-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 19.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.23
LogP ≤ 5	18.24
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 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene?

The IUPAC name of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene (CID 163961983) is 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene.

What is the SMILES notation for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene?

The canonical SMILES for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene is CC(C)(C)c1ccc(-c2ccc(-c3nc4cc5c(cc4s3)N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(C(C)(C)C)cc4c3B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene?

The InChIKey is PWPVHXNJRVZRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H68BN3S/c1-68(2,3)50-32-30-46(31-33-50)45-26-28-49(29-27-45)67-73-59-43-58-61(44-64(59)76-67)75(66-55(47-20-15-13-16-21-47)24-19-25-56(66)48-22-17-14-18-23-48)63-42-53(71(10,11)12)41-62-65(63)72(58)57-40-52(70(7,8)9)36-39-60(57)74(62)54-37-34-51(35-38-54)69(4,5)6/h13-44H,1-12H3.

What are the key properties of 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene?

4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene has a molecular weight of 1006.23 g/mol, XLogP of 18.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-18-thia-8,14,20-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),19,22-decaene is sourced from PubChem (CID 163961983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).