12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C74H83BN2 — CID 167393274

About 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 167393274) has the molecular formula C74H83BN2 and a molecular weight of 1011.30 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 167393274
• Molecular Formula: C74H83BN2
• Molecular Weight: 1011.30 g/mol
• Exact Mass: 1010.66
• IUPAC Name: 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(-c4ccc(C(C)(C)C)cc4)cc1)c1cc4c(cc1B3c1cc(C(C)(C)c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C74H83BN2/c1-47(2)51-41-66-68-67(42-51)77(63-37-33-55(71(9,10)11)43-58(63)50-25-23-48(24-26-50)49-27-29-52(30-28-49)69(3,4)5)65-46-60-59(72(12,13)39-40-73(60,14)15)45-62(65)75(68)61-44-56(74(16,17)54-21-19-18-20-22-54)34-38-64(61)76(66)57-35-31-53(32-36-57)70(6,7)8/h18-38,41-47H,39-40H2,1-17H3
• InChIKey: XFDVPAQLSYZXJA-UHFFFAOYSA-N
• XLogP: 18.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.30
LogP ≤ 5	18.79
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 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 167393274) is 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is CC(C)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(-c4ccc(C(C)(C)C)cc4)cc1)c1cc4c(cc1B3c1cc(C(C)(C)c3ccccc3)ccc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is XFDVPAQLSYZXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H83BN2/c1-47(2)51-41-66-68-67(42-51)77(63-37-33-55(71(9,10)11)43-58(63)50-25-23-48(24-26-50)49-27-29-52(30-28-49)69(3,4)5)65-46-60-59(72(12,13)39-40-73(60,14)15)45-62(65)75(68)61-44-56(74(16,17)54-21-19-18-20-22-54)34-38-64(61)76(66)57-35-31-53(32-36-57)70(6,7)8/h18-38,41-47H,39-40H2,1-17H3.

What are the key properties of 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 1011.30 g/mol, XLogP of 18.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-tert-butyl-2-[4-(4-tert-butylphenyl)phenyl]phenyl]-18-(4-tert-butylphenyl)-5,5,8,8-tetramethyl-22-(2-phenylpropan-2-yl)-15-propan-2-yl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 167393274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).