3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid

C73H85F6Ir3N9O6Pt-4 — CID 158075007

About 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid

3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid (PubChem CID 158075007) has the molecular formula C73H85F6Ir3N9O6Pt-4 and a molecular weight of 2070.26 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid
• PubChem CID: 158075007
• Molecular Formula: C73H85F6Ir3N9O6Pt-4
• Molecular Weight: 2070.26 g/mol
• Exact Mass: 2071.51
• IUPAC Name: 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid
• SMILES: CC(C)c1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C(C)C)n1.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.CC(O)CC(C)O.CC(O)CC(C)O.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Pt]
• InChI: InChI=1S/C17H18F3N2.C16H18FN2.2C12H10FN2.C6H5NO2.2C5H12O2.3Ir.Pt/c1-10(2)14-9-21-16(15(22-14)11(3)4)12-5-7-13(8-6-12)17(18,19)20;1-10(2)14-9-18-16(15(19-14)11(3)4)12-5-7-13(17)8-6-12;2*1-8-7-14-12(9(2)15-8)10-3-5-11(13)6-4-10;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h5,7-11H,1-4H3;5,7-11H,1-4H3;2*3,5-7H,1-2H3;1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: DDHIHSWUQLNXAW-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 234.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.26
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid?

The IUPAC name of 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid (CID 158075007) is 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid.

What is the SMILES notation for 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid?

The canonical SMILES for 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid is CC(C)c1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C(C)C)n1.CC(C)c1cnc(-c2[c-]cc(F)cc2)c(C(C)C)n1.CC(O)CC(C)O.CC(O)CC(C)O.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Pt].

What is the InChIKey of 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid?

The InChIKey is DDHIHSWUQLNXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N2.C16H18FN2.2C12H10FN2.C6H5NO2.2C5H12O2.3Ir.Pt/c1-10(2)14-9-21-16(15(22-14)11(3)4)12-5-7-13(8-6-12)17(18,19)20;1-10(2)14-9-18-16(15(19-14)11(3)4)12-5-7-13(17)8-6-12;2*1-8-7-14-12(9(2)15-8)10-3-5-11(13)6-4-10;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h5,7-11H,1-4H3;5,7-11H,1-4H3;2*3,5-7H,1-2H3;1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid?

3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid has a molecular weight of 2070.26 g/mol, XLogP of 15.98, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid is sourced from PubChem (CID 158075007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).