8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C84H95BN2 — CID 171434179

About 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171434179) has the molecular formula C84H95BN2 and a molecular weight of 1143.51 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171434179
• Molecular Formula: C84H95BN2
• Molecular Weight: 1143.51 g/mol
• Exact Mass: 1142.76
• IUPAC Name: 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C(C)(C)C)cc5)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C5CCCCC5)cc(c42)N3c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C84H95BN2/c1-79(2,3)62-34-24-55(25-35-62)59-32-44-74-70(48-59)85-71-49-60(56-26-36-63(37-27-56)80(4,5)6)33-45-75(71)87(73-47-43-67(84(16,17)18)53-69(73)58-30-40-65(41-31-58)82(10,11)12)77-51-61(54-22-20-19-21-23-54)50-76(78(77)85)86(74)72-46-42-66(83(13,14)15)52-68(72)57-28-38-64(39-29-57)81(7,8)9/h24-54H,19-23H2,1-18H3
• InChIKey: VDSZJJVUIRMVCQ-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.51
LogP ≤ 5	22.27
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 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171434179) is 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C(C)(C)C)cc5)ccc4N(c4ccc(C(C)(C)C)cc4-c4ccc(C(C)(C)C)cc4)c4cc(C5CCCCC5)cc(c42)N3c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is VDSZJJVUIRMVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H95BN2/c1-79(2,3)62-34-24-55(25-35-62)59-32-44-74-70(48-59)85-71-49-60(56-26-36-63(37-27-56)80(4,5)6)33-45-75(71)87(73-47-43-67(84(16,17)18)53-69(73)58-30-40-65(41-31-58)82(10,11)12)77-51-61(54-22-20-19-21-23-54)50-76(78(77)85)86(74)72-46-42-66(83(13,14)15)52-68(72)57-28-38-64(39-29-57)81(7,8)9/h24-54H,19-23H2,1-18H3.

What are the key properties of 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1143.51 g/mol, XLogP of 22.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-4,18-bis(4-tert-butylphenyl)-11-cyclohexyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171434179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).