2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol

C58H58BN3OS — CID 166581880

About 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol

2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol (PubChem CID 166581880) has the molecular formula C58H58BN3OS and a molecular weight of 856.00 g/mol. Its IUPAC name is 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
• PubChem CID: 166581880
• Molecular Formula: C58H58BN3OS
• Molecular Weight: 856.00 g/mol
• Exact Mass: 855.44
• IUPAC Name: 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol
• SMILES: Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5nccc6c5sc5cc(CC(C)C)ccc56)cc(C(C)(C)C)c4)ccc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1
• InChI: InChI=1S/C58H58BN3OS/c1-32(2)25-37-19-20-44-45-23-24-60-52(56(45)64-50(44)28-37)39-29-38(30-40(31-39)58(9,10)11)43-21-22-48-54-53(43)61-57(46-27-35(7)26-36(8)55(46)63)62(54)49-18-13-12-17-47(49)59(48)51-41(33(3)4)15-14-16-42(51)34(5)6/h12-24,26-34,63H,25H2,1-11H3
• InChIKey: AFIYXXYQICVTFE-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.00
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	1
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 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol (CID 166581880) is 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol.

What is the SMILES notation for 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol?

The canonical SMILES for 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5nccc6c5sc5cc(CC(C)C)ccc56)cc(C(C)(C)C)c4)ccc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1.

What is the InChIKey of 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol?

The InChIKey is AFIYXXYQICVTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58BN3OS/c1-32(2)25-37-19-20-44-45-23-24-60-52(56(45)64-50(44)28-37)39-29-38(30-40(31-39)58(9,10)11)43-21-22-48-54-53(43)61-57(46-27-35(7)26-36(8)55(46)63)62(54)49-18-13-12-17-47(49)59(48)51-41(33(3)4)15-14-16-42(51)34(5)6/h12-24,26-34,63H,25H2,1-11H3.

What are the key properties of 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol?

2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol has a molecular weight of 856.00 g/mol, XLogP of 13.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]phenyl]-8-[2,6-di(propan-2-yl)phenyl]-1,14-diaza-8-boratetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaen-15-yl]-4,6-dimethylphenol is sourced from PubChem (CID 166581880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).