2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid

C122H92F12Ir4N22O4- — CID 160952592

About 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid

2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid (PubChem CID 160952592) has the molecular formula C122H92F12Ir4N22O4- and a molecular weight of 2927.07 g/mol. Its IUPAC name is 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid.

Molecular Properties

• Compound Name: 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid
• PubChem CID: 160952592
• Molecular Formula: C122H92F12Ir4N22O4-
• Molecular Weight: 2927.07 g/mol
• Exact Mass: 2928.60
• IUPAC Name: 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid
• SMILES: CC(C)(c1[c-]cccc1)c1cccc(C(C)(C)c2[c-]cccc2)n1.CC(C)(c1[c-]cccc1)c1cccc(C(C)(C)c2[c-]cccc2)n1.FC(F)(F)c1n[n-]c(-c2cccc(-c3[n-]nc(C(F)(F)F)c3C(F)(F)F)n2)c1C(F)(F)F.O=C(O)c1cccc(C(=O)O)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1c(-n2cccn2)cccc1-n1cccn1.[c-]1c(-n2cccn2)cccc1-n1cccn1.[c-]1c(-n2cccn2)cccc1-n1cccn1.[c-]1ccccc1-c1ccc2ccc3cccnc3c2n1
• InChI: InChI=1S/2C23H23N.C18H11N2.C15H3F12N5.3C12H9N4.C7H5NO4.4Ir/c2*1-22(2,18-12-7-5-8-13-18)20-16-11-17-21(24-20)23(3,4)19-14-9-6-10-15-19;1-2-5-13(6-3-1)16-11-10-15-9-8-14-7-4-12-19-17(14)18(15)20-16;16-12(17,18)6-8(29-31-10(6)14(22,23)24)4-2-1-3-5(28-4)9-7(13(19,20)21)11(32-30-9)15(25,26)27;3*1-4-11(15-8-2-6-13-15)10-12(5-1)16-9-3-7-14-16;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*5-12,14,16-17H,1-4H3;1-5,7-12H;1-3H;3*1-9H;1-3H,(H,9,10)(H,11,12);;;;/q2*-2;-1;-2;3*-1;;;3*+3
• InChIKey: XFPCNLYVTGHADH-UHFFFAOYSA-N
• XLogP: 26.16
• TPSA: 312.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2927.07
LogP ≤ 5	26.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid?

The IUPAC name of 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid (CID 160952592) is 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid.

What is the SMILES notation for 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid?

The canonical SMILES for 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid is CC(C)(c1[c-]cccc1)c1cccc(C(C)(C)c2[c-]cccc2)n1.CC(C)(c1[c-]cccc1)c1cccc(C(C)(C)c2[c-]cccc2)n1.FC(F)(F)c1n[n-]c(-c2cccc(-c3[n-]nc(C(F)(F)F)c3C(F)(F)F)n2)c1C(F)(F)F.O=C(O)c1cccc(C(=O)O)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1c(-n2cccn2)cccc1-n1cccn1.[c-]1c(-n2cccn2)cccc1-n1cccn1.[c-]1c(-n2cccn2)cccc1-n1cccn1.[c-]1ccccc1-c1ccc2ccc3cccnc3c2n1.

What is the InChIKey of 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid?

The InChIKey is XFPCNLYVTGHADH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23N.C18H11N2.C15H3F12N5.3C12H9N4.C7H5NO4.4Ir/c2*1-22(2,18-12-7-5-8-13-18)20-16-11-17-21(24-20)23(3,4)19-14-9-6-10-15-19;1-2-5-13(6-3-1)16-11-10-15-9-8-14-7-4-12-19-17(14)18(15)20-16;16-12(17,18)6-8(29-31-10(6)14(22,23)24)4-2-1-3-5(28-4)9-7(13(19,20)21)11(32-30-9)15(25,26)27;3*1-4-11(15-8-2-6-13-15)10-12(5-1)16-9-3-7-14-16;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h2*5-12,14,16-17H,1-4H3;1-5,7-12H;1-3H;3*1-9H;1-3H,(H,9,10)(H,11,12);;;;/q2*-2;-1;-2;3*-1;;;3*+3.

What are the key properties of 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid?

2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid has a molecular weight of 2927.07 g/mol, XLogP of 26.16, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(2,6-bis(2-phenylpropan-2-yl)pyridine);iridium;tris(iridium(3+));2-phenyl-1,10-phenanthroline;tris(1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole);pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 160952592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).