5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)

C60H62F5Ir3N8O6-3 — CID 160639954

About 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)

5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid) (PubChem CID 160639954) has the molecular formula C60H62F5Ir3N8O6-3 and a molecular weight of 1662.85 g/mol. Its IUPAC name is 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)
• PubChem CID: 160639954
• Molecular Formula: C60H62F5Ir3N8O6-3
• Molecular Weight: 1662.85 g/mol
• Exact Mass: 1664.36
• IUPAC Name: 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)
• SMILES: CC(O)=CC(C)O.CCCCCCCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.Cc1cnc(-c2[c-]cc(F)c(C)c2)nc1.Cc1cnc(-c2[c-]cc(F)cc2F)nc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C20H25F2N2.C12H10FN2.C11H7F2N2.2C6H5NO2.C5H10O2.3Ir/c1-2-3-4-5-6-7-8-9-10-16-14-23-20(24-15-16)18-12-11-17(21)13-19(18)22;1-8-6-14-12(15-7-8)10-3-4-11(13)9(2)5-10;1-7-5-14-11(15-6-7)9-3-2-8(12)4-10(9)13;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;/h11,13-15H,2-10H2,1H3;4-7H,1-2H3;2,4-6H,1H3;2*1-4H,(H,8,9);3-4,6-7H,1-2H3;;;/q3*-1
• InChIKey: LTTPKNLDTIGFBL-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 218.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.85
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)?

The IUPAC name of 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid) (CID 160639954) is 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid).

What is the SMILES notation for 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)?

The canonical SMILES for 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid) is CC(O)=CC(C)O.CCCCCCCCCCc1cnc(-c2[c-]cc(F)cc2F)nc1.Cc1cnc(-c2[c-]cc(F)c(C)c2)nc1.Cc1cnc(-c2[c-]cc(F)cc2F)nc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].

What is the InChIKey of 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)?

The InChIKey is LTTPKNLDTIGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N2.C12H10FN2.C11H7F2N2.2C6H5NO2.C5H10O2.3Ir/c1-2-3-4-5-6-7-8-9-10-16-14-23-20(24-15-16)18-12-11-17(21)13-19(18)22;1-8-6-14-12(15-7-8)10-3-4-11(13)9(2)5-10;1-7-5-14-11(15-6-7)9-3-2-8(12)4-10(9)13;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;/h11,13-15H,2-10H2,1H3;4-7H,1-2H3;2,4-6H,1H3;2*1-4H,(H,8,9);3-4,6-7H,1-2H3;;;/q3*-1;;;;;;.

What are the key properties of 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)?

5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid) has a molecular weight of 1662.85 g/mol, XLogP of 13.52, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 160639954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).