bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid

C62H45F15Ir4N6O4-4 — CID 162033194

About bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid (PubChem CID 162033194) has the molecular formula C62H45F15Ir4N6O4-4 and a molecular weight of 1991.92 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
• PubChem CID: 162033194
• Molecular Formula: C62H45F15Ir4N6O4-4
• Molecular Weight: 1991.92 g/mol
• Exact Mass: 1994.18
• IUPAC Name: bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C13H6F6N.C13H12FN2.C12H8F2N.C6H5NO2.C5H8O2.4Ir/c2*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-16(2)12-7-8-15-13(9-12)10-3-5-11(14)6-4-10;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h2*1-5,7H;3,5-9H,1-2H3;2,4-7H,1H3;1-4H,(H,8,9);3,6H,1-2H3;;;;/q4*-1
• InChIKey: ZYRQVXXKMSOQJM-UHFFFAOYSA-N
• XLogP: 16.87
• TPSA: 142.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1991.92
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid?

The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid (CID 162033194) is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid.

What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid?

The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(F)cc2)c1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid?

The InChIKey is ZYRQVXXKMSOQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H6F6N.C13H12FN2.C12H8F2N.C6H5NO2.C5H8O2.4Ir/c2*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-16(2)12-7-8-15-13(9-12)10-3-5-11(14)6-4-10;1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h2*1-5,7H;3,5-9H,1-2H3;2,4-7H,1H3;1-4H,(H,8,9);3,6H,1-2H3;;;;/q4*-1;;;;;;.

What are the key properties of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid?

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid has a molecular weight of 1991.92 g/mol, XLogP of 16.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 162033194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).