2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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

C57H57BN4OS — CID 166581875

About 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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 166581875) has the molecular formula C57H57BN4OS and a molecular weight of 856.99 g/mol. Its IUPAC name is 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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: 166581875
• Molecular Formula: C57H57BN4OS
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.43
• IUPAC Name: 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(-c5ncnc6c5sc5cc(CC(C)C)ccc56)cc(C(C)(C)C)c4)ccc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1
• InChI: InChI=1S/C57H57BN4OS/c1-31(2)23-36-19-20-43-48(26-36)64-55-50(59-30-60-52(43)55)38-27-37(28-39(29-38)57(9,10)11)42-21-22-46-53-51(42)61-56(44-25-34(7)24-35(8)54(44)63)62(53)47-18-13-12-17-45(47)58(46)49-40(32(3)4)15-14-16-41(49)33(5)6/h12-22,24-33,63H,23H2,1-11H3
• InChIKey: LWXHYBUSAQVZKN-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.99
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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 166581875) is 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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(-c5ncnc6c5sc5cc(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[3,2-d]pyrimidin-4-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 LWXHYBUSAQVZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57BN4OS/c1-31(2)23-36-19-20-43-48(26-36)64-55-50(59-30-60-52(43)55)38-27-37(28-39(29-38)57(9,10)11)42-21-22-46-53-51(42)61-56(44-25-34(7)24-35(8)54(44)63)62(53)47-18-13-12-17-45(47)58(46)49-40(32(3)4)15-14-16-41(49)33(5)6/h12-22,24-33,63H,23H2,1-11H3.

What are the key properties of 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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[3,2-d]pyrimidin-4-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 856.99 g/mol, XLogP of 13.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-[3-tert-butyl-5-[7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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 166581875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).