bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)

C93H64F10Ir3N9O4-4 — CID 161077646

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) (PubChem CID 161077646) has the molecular formula C93H64F10Ir3N9O4-4 and a molecular weight of 2138.22 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
• PubChem CID: 161077646
• Molecular Formula: C93H64F10Ir3N9O4-4
• Molecular Weight: 2138.22 g/mol
• Exact Mass: 2139.38
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
• SMILES: Cc1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C13H9F3N.2C11H6F2N.3C11H8N.2C6H5NO2.3Ir/c2*1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;;;/h2-5,7-8H,1H3;2-7H,1H3;2*1-4,6-7H;3*1-6,8-9H;2*1-4H,(H,8,9);;;/q7*-1;;;;;+3
• InChIKey: VRBQRQHPGPHFAM-UHFFFAOYSA-N
• XLogP: 22.60
• TPSA: 190.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.22
LogP ≤ 5	22.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) (CID 161077646) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid).

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) is Cc1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

The InChIKey is VRBQRQHPGPHFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9F3N.2C11H6F2N.3C11H8N.2C6H5NO2.3Ir/c2*1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*8-6(9)5-3-1-2-4-7-5;;;/h2-5,7-8H,1H3;2-7H,1H3;2*1-4,6-7H;3*1-6,8-9H;2*1-4H,(H,8,9);;;/q7*-1;;;;;+3.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid)?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) has a molecular weight of 2138.22 g/mol, XLogP of 22.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 161077646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).