5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene

C60H55BN2O2S — CID 174150259

About 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene

5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene (PubChem CID 174150259) has the molecular formula C60H55BN2O2S and a molecular weight of 878.99 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene.

Molecular Properties

• Compound Name: 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene
• PubChem CID: 174150259
• Molecular Formula: C60H55BN2O2S
• Molecular Weight: 878.99 g/mol
• Exact Mass: 878.41
• IUPAC Name: 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene
• SMILES: CSc1ccc(C(C)(C)C)cc1C1=CN(c2c(C)cc(C(C)(C)C)cc2C)c2cc(C)cc3c2B1c1ccc(-c2cc4ccccc4o2)cc1N3c1cccc(-c2cc3ccccc3o2)c1
• InChI: InChI=1S/C60H55BN2O2S/c1-36-26-50-57-51(27-36)63(45-19-15-18-39(30-45)54-32-40-16-11-13-20-52(40)64-54)49-31-42(55-33-41-17-12-14-21-53(41)65-55)22-24-47(49)61(57)48(46-34-43(59(4,5)6)23-25-56(46)66-10)35-62(50)58-37(2)28-44(29-38(58)3)60(7,8)9/h11-35H,1-10H3
• InChIKey: MKQFVTWVNVKDTC-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 32.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.99
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene?

The IUPAC name of 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene (CID 174150259) is 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene.

What is the SMILES notation for 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene?

The canonical SMILES for 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene is CSc1ccc(C(C)(C)C)cc1C1=CN(c2c(C)cc(C(C)(C)C)cc2C)c2cc(C)cc3c2B1c1ccc(-c2cc4ccccc4o2)cc1N3c1cccc(-c2cc3ccccc3o2)c1.

What is the InChIKey of 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene?

The InChIKey is MKQFVTWVNVKDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2O2S/c1-36-26-50-57-51(27-36)63(45-19-15-18-39(30-45)54-32-40-16-11-13-20-52(40)64-54)49-31-42(55-33-41-17-12-14-21-53(41)65-55)22-24-47(49)61(57)48(46-34-43(59(4,5)6)23-25-56(46)66-10)35-62(50)58-37(2)28-44(29-38(58)3)60(7,8)9/h11-35H,1-10H3.

What are the key properties of 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene?

5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene has a molecular weight of 878.99 g/mol, XLogP of 15.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzofuran-2-yl)-8-[3-(1-benzofuran-2-yl)phenyl]-14-(4-tert-butyl-2,6-dimethylphenyl)-16-(5-tert-butyl-2-methylsulfanylphenyl)-11-methyl-8,14-diaza-1-boratetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene is sourced from PubChem (CID 174150259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).