8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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

C57H51BN2 — CID 157452410

About 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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 157452410) has the molecular formula C57H51BN2 and a molecular weight of 774.86 g/mol. Its IUPAC name is 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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: 157452410
• Molecular Formula: C57H51BN2
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.41
• IUPAC Name: 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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: Cc1cc2c3c(c1)N(c1ccc(C(C)C)cc1)c1cc(-c4ccccc4)ccc1B3c1cc(C(C)C)ccc1N2c1cc(-c2ccccc2C)cc(-c2ccccc2C)c1
• InChI: InChI=1S/C57H51BN2/c1-36(2)41-21-25-47(26-22-41)59-54-35-44(42-17-9-8-10-18-42)23-27-51(54)58-52-34-43(37(3)4)24-28-53(52)60(56-30-38(5)29-55(59)57(56)58)48-32-45(49-19-13-11-15-39(49)6)31-46(33-48)50-20-14-12-16-40(50)7/h8-37H,1-7H3
• InChIKey: AWCGQDFFMAZFTR-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	13.94
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-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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 157452410) is 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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 Cc1cc2c3c(c1)N(c1ccc(C(C)C)cc1)c1cc(-c4ccccc4)ccc1B3c1cc(C(C)C)ccc1N2c1cc(-c2ccccc2C)cc(-c2ccccc2C)c1.

What is the InChIKey of 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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 AWCGQDFFMAZFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51BN2/c1-36(2)41-21-25-47(26-22-41)59-54-35-44(42-17-9-8-10-18-42)23-27-51(54)58-52-34-43(37(3)4)24-28-53(52)60(56-30-38(5)29-55(59)57(56)58)48-32-45(49-19-13-11-15-39(49)6)31-46(33-48)50-20-14-12-16-40(50)7/h8-37H,1-7H3.

What are the key properties of 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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 774.86 g/mol, XLogP of 13.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(2-methylphenyl)phenyl]-11-methyl-17-phenyl-4-propan-2-yl-14-(4-propan-2-ylphenyl)-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 157452410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).