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

C77H73BN4 — CID 163960754

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

4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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 163960754) has the molecular formula C77H73BN4 and a molecular weight of 1065.27 g/mol. Its IUPAC name is 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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: 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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: 163960754
• Molecular Formula: C77H73BN4
• Molecular Weight: 1065.27 g/mol
• Exact Mass: 1064.59
• IUPAC Name: 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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(-c2ccc(-c3nc4cc5c(cc4n3-c3ccccc3)B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc(c43)N5c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C77H73BN4/c1-74(2,3)55-37-35-51(36-38-55)50-31-33-54(34-32-50)73-79-65-49-67-64(48-68(65)81(73)59-27-20-15-21-28-59)78-63-45-57(76(7,8)9)41-44-66(63)80(60-42-39-56(40-43-60)75(4,5)6)69-46-58(77(10,11)12)47-70(71(69)78)82(67)72-61(52-23-16-13-17-24-52)29-22-30-62(72)53-25-18-14-19-26-53/h13-49H,1-12H3
• InChIKey: UBENPAXOFDCUNP-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.27
LogP ≤ 5	18.97
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)-20-phenyl-8,14,18,20-tetraza-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 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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 163960754) is 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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 4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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(-c2ccc(-c3nc4cc5c(cc4n3-c3ccccc3)B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc(c43)N5c3c(-c4ccccc4)cccc3-c3ccccc3)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)-20-phenyl-8,14,18,20-tetraza-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 UBENPAXOFDCUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H73BN4/c1-74(2,3)55-37-35-51(36-38-55)50-31-33-54(34-32-50)73-79-65-49-67-64(48-68(65)81(73)59-27-20-15-21-28-59)78-63-45-57(76(7,8)9)41-44-66(63)80(60-42-39-56(40-43-60)75(4,5)6)69-46-58(77(10,11)12)47-70(71(69)78)82(67)72-61(52-23-16-13-17-24-52)29-22-30-62(72)53-25-18-14-19-26-53/h13-49H,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)-20-phenyl-8,14,18,20-tetraza-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?

4,11-ditert-butyl-8-(4-tert-butylphenyl)-19-[4-(4-tert-butylphenyl)phenyl]-14-(2,6-diphenylphenyl)-20-phenyl-8,14,18,20-tetraza-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 1065.27 g/mol, XLogP of 18.97, 7 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)-20-phenyl-8,14,18,20-tetraza-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 163960754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).