2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum

C42H47FN3OPt- — CID 164731396

About 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum

2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum (PubChem CID 164731396) has the molecular formula C42H47FN3OPt- and a molecular weight of 823.93 g/mol. Its IUPAC name is 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum
• PubChem CID: 164731396
• Molecular Formula: C42H47FN3OPt-
• Molecular Weight: 823.93 g/mol
• Exact Mass: 823.34
• IUPAC Name: 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N(c1[c-]c(-c2cccc(F)c2O)ccc1)c1cccc(-c2ncc(C(C)(C)C)cc2C(C)(C)C)n1.[Pt]
• InChI: InChI=1S/C42H47FN3O.Pt/c1-26-21-29(40(3,4)5)22-27(2)38(26)46(31-16-12-15-28(23-31)32-17-13-18-34(43)39(32)47)36-20-14-19-35(45-36)37-33(42(9,10)11)24-30(25-44-37)41(6,7)8;/h12-22,24-25,47H,1-11H3;/q-1
• InChIKey: KLSLRFRQQVEVGB-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.93
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum?

The IUPAC name of 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum (CID 164731396) is 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum.

What is the SMILES notation for 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum?

The canonical SMILES for 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum is Cc1cc(C(C)(C)C)cc(C)c1N(c1[c-]c(-c2cccc(F)c2O)ccc1)c1cccc(-c2ncc(C(C)(C)C)cc2C(C)(C)C)n1.[Pt].

What is the InChIKey of 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum?

The InChIKey is KLSLRFRQQVEVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN3O.Pt/c1-26-21-29(40(3,4)5)22-27(2)38(26)46(31-16-12-15-28(23-31)32-17-13-18-34(43)39(32)47)36-20-14-19-35(45-36)37-33(42(9,10)11)24-30(25-44-37)41(6,7)8;/h12-22,24-25,47H,1-11H3;/q-1;.

What are the key properties of 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum?

2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum has a molecular weight of 823.93 g/mol, XLogP of 11.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butyl-N-[6-(3,5-ditert-butyl-2-pyridinyl)-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum is sourced from PubChem (CID 164731396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).