4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene

C64H71BN2 — CID 167391633

About 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene

4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene (PubChem CID 167391633) has the molecular formula C64H71BN2 and a molecular weight of 879.10 g/mol. Its IUPAC name is 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene
• PubChem CID: 167391633
• Molecular Formula: C64H71BN2
• Molecular Weight: 879.10 g/mol
• Exact Mass: 878.57
• IUPAC Name: 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)CC(C)(C)C4
• InChI: InChI=1S/C64H71BN2/c1-40-31-57-59-58(32-40)67(54-29-25-48(62(8,9)10)36-51(54)43-18-16-17-42(33-43)41-19-21-46(22-20-41)60(2,3)4)56-35-45-39-64(14,15)38-44(45)34-52(56)65(59)53-37-49(63(11,12)13)26-30-55(53)66(57)50-27-23-47(24-28-50)61(5,6)7/h16-37H,38-39H2,1-15H3
• InChIKey: BAIMGFYRFASXSE-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.10
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene?

The IUPAC name of 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene (CID 167391633) is 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene.

What is the SMILES notation for 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene?

The canonical SMILES for 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1cccc(-c4ccc(C(C)(C)C)cc4)c1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)CC(C)(C)C4.

What is the InChIKey of 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene?

The InChIKey is BAIMGFYRFASXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H71BN2/c1-40-31-57-59-58(32-40)67(54-29-25-48(62(8,9)10)36-51(54)43-18-16-17-42(33-43)41-19-21-46(22-20-41)60(2,3)4)56-35-45-39-64(14,15)38-44(45)34-52(56)65(59)53-37-49(63(11,12)13)26-30-55(53)66(57)50-27-23-47(24-28-50)61(5,6)7/h16-37H,38-39H2,1-15H3.

What are the key properties of 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene?

4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene has a molecular weight of 879.10 g/mol, XLogP of 15.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-14-[4-tert-butyl-2-[3-(4-tert-butylphenyl)phenyl]phenyl]-8-(4-tert-butylphenyl)-11,19,19-trimethyl-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),22-nonaene is sourced from PubChem (CID 167391633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).