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

C42H39FN3OPt- — CID 164731405

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

2-[3-(4-tert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum (PubChem CID 164731405) has the molecular formula C42H39FN3OPt- and a molecular weight of 815.87 g/mol. Its IUPAC name is 2-[3-(4-tert-butyl-N-[6-[4-(2,6-dimethylphenyl)-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-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum
• PubChem CID: 164731405
• Molecular Formula: C42H39FN3OPt-
• Molecular Weight: 815.87 g/mol
• Exact Mass: 815.27
• IUPAC Name: 2-[3-(4-tert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum
• SMILES: Cc1cccc(C)c1-c1ccnc(-c2cccc(N(c3[c-]c(-c4cccc(F)c4O)ccc3)c3c(C)cc(C(C)(C)C)cc3C)n2)c1.[Pt]
• InChI: InChI=1S/C42H39FN3O.Pt/c1-26-12-8-13-27(2)39(26)31-20-21-44-37(25-31)36-18-11-19-38(45-36)46(40-28(3)22-32(23-29(40)4)42(5,6)7)33-15-9-14-30(24-33)34-16-10-17-35(43)41(34)47;/h8-23,25,47H,1-7H3;/q-1
• InChIKey: SRAIEXFLMDGJLN-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.87
LogP ≤ 5	11.12
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-[4-(2,6-dimethylphenyl)-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-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum (CID 164731405) is 2-[3-(4-tert-butyl-N-[6-[4-(2,6-dimethylphenyl)-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-[4-(2,6-dimethylphenyl)-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-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum is Cc1cccc(C)c1-c1ccnc(-c2cccc(N(c3[c-]c(-c4cccc(F)c4O)ccc3)c3c(C)cc(C(C)(C)C)cc3C)n2)c1.[Pt].

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

The InChIKey is SRAIEXFLMDGJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39FN3O.Pt/c1-26-12-8-13-27(2)39(26)31-20-21-44-37(25-31)36-18-11-19-38(45-36)46(40-28(3)22-32(23-29(40)4)42(5,6)7)33-15-9-14-30(24-33)34-16-10-17-35(43)41(34)47;/h8-23,25,47H,1-7H3;/q-1;.

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

2-[3-(4-tert-butyl-N-[6-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum has a molecular weight of 815.87 g/mol, XLogP of 11.12, 6 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-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-pyridinyl]-2,6-dimethylanilino)benzene-2-id-1-yl]-6-fluorophenol;platinum is sourced from PubChem (CID 164731405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).