4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C57H59BN2 — CID 170723866

About 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 170723866) has the molecular formula C57H59BN2 and a molecular weight of 782.93 g/mol. Its IUPAC name is 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 170723866
• Molecular Formula: C57H59BN2
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.48
• IUPAC Name: 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc(-c4ccc(-c5ccccc5C)c(C)c4)c1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C57H59BN2/c1-36-30-52-54-53(31-36)60(45-18-15-17-39(33-45)40-20-27-47(38(3)32-40)46-19-14-13-16-37(46)2)51-35-43(57(10,11)12)23-28-48(51)58(54)49-34-42(56(7,8)9)24-29-50(49)59(52)44-25-21-41(22-26-44)55(4,5)6/h13-35H,1-12H3
• InChIKey: ZSOPSWQYWVHIFR-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	13.92
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 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 170723866) is 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1cccc(-c4ccc(-c5ccccc5C)c(C)c4)c1)c1cc(C(C)(C)C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is ZSOPSWQYWVHIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59BN2/c1-36-30-52-54-53(31-36)60(45-18-15-17-39(33-45)40-20-27-47(38(3)32-40)46-19-14-13-16-37(46)2)51-35-43(57(10,11)12)23-28-48(51)58(54)49-34-42(56(7,8)9)24-29-50(49)59(52)44-25-21-41(22-26-44)55(4,5)6/h13-35H,1-12H3.

What are the key properties of 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 782.93 g/mol, XLogP of 13.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-[3-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 170723866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).