2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum

C58H58BN4OPtS- — CID 166581966

About 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum

2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum (PubChem CID 166581966) has the molecular formula C58H58BN4OPtS- and a molecular weight of 1065.09 g/mol. Its IUPAC name is 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum.

Molecular Properties

• Compound Name: 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum
• PubChem CID: 166581966
• Molecular Formula: C58H58BN4OPtS-
• Molecular Weight: 1065.09 g/mol
• Exact Mass: 1064.41
• IUPAC Name: 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum
• SMILES: Cc1cc(C)c(O)c(-c2nc3c(-c4[c-]c(-c5nnc(C)c6c5sc5cc(CC(C)C)ccc56)cc(C(C)(C)C)c4)ccc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1.[Pt]
• InChI: InChI=1S/C58H58BN4OS.Pt/c1-31(2)24-37-20-21-44-49(27-37)65-56-50(44)36(9)61-62-52(56)39-28-38(29-40(30-39)58(10,11)12)43-22-23-47-54-53(43)60-57(45-26-34(7)25-35(8)55(45)64)63(54)48-19-14-13-18-46(48)59(47)51-41(32(3)4)16-15-17-42(51)33(5)6;/h13-23,25-27,29-33,64H,24H2,1-12H3;/q-1
• InChIKey: OYMCJTOICSJYJX-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.09
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum?

The IUPAC name of 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum (CID 166581966) is 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum.

What is the SMILES notation for 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum?

The canonical SMILES for 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum is Cc1cc(C)c(O)c(-c2nc3c(-c4[c-]c(-c5nnc(C)c6c5sc5cc(CC(C)C)ccc56)cc(C(C)(C)C)c4)ccc4c3n2-c2ccccc2B4c2c(C(C)C)cccc2C(C)C)c1.[Pt].

What is the InChIKey of 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum?

The InChIKey is OYMCJTOICSJYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58BN4OS.Pt/c1-31(2)24-37-20-21-44-49(27-37)65-56-50(44)36(9)61-62-52(56)39-28-38(29-40(30-39)58(10,11)12)43-22-23-47-54-53(43)60-57(45-26-34(7)25-35(8)55(45)64)63(54)48-19-14-13-18-46(48)59(47)51-41(32(3)4)16-15-17-42(51)33(5)6;/h13-23,25-27,29-33,64H,24H2,1-12H3;/q-1;.

What are the key properties of 2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum?

2-[12-[3-tert-butyl-5-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum has a molecular weight of 1065.09 g/mol, XLogP of 13.19, 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-[1-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-d]pyridazin-4-yl]benzene-6-id-1-yl]-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;platinum is sourced from PubChem (CID 166581966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).