5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid)

C76H87F8Ir4N11O6-4 — CID 157437266

About 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid)

5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid) (PubChem CID 157437266) has the molecular formula C76H87F8Ir4N11O6-4 and a molecular weight of 2171.45 g/mol. Its IUPAC name is 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid)
• PubChem CID: 157437266
• Molecular Formula: C76H87F8Ir4N11O6-4
• Molecular Weight: 2171.45 g/mol
• Exact Mass: 2173.53
• IUPAC Name: 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid)
• SMILES: CC#CC#CC#Cc1cnc(-c2[c-]cc(F)cc2F)nc1.CC#CC#Cc1cnc(-c2[c-]cc(F)cc2F)nc1.CCCCc1ccc(C(=O)O)nc1.Cc1cnc(-c2[c-]cc(F)cc2F)nc1.Cc1cnc(-c2[c-]cc(F)cc2F)nc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C17H7F2N2.C15H7F2N2.2C11H7F2N2.C10H13NO2.2C6H5NO2.4Ir.18H2/c1-2-3-4-5-6-7-13-11-20-17(21-12-13)15-9-8-14(18)10-16(15)19;1-2-3-4-5-11-9-18-15(19-10-11)13-7-6-12(16)8-14(13)17;2*1-7-5-14-11(15-6-7)9-3-2-8(12)4-10(9)13;1-2-3-4-8-5-6-9(10(12)13)11-7-8;2*8-6(9)5-3-1-2-4-7-5;;;;;;;;;;;;;;;;;;;;;;/h8,10-12H,1H3;6,8-10H,1H3;2*2,4-6H,1H3;5-7H,2-4H2,1H3,(H,12,13);2*1-4H,(H,8,9);;;;;18*1H/q4*-1
• InChIKey: MBMWCVYOKQQIIK-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 253.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.45
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid)?

The IUPAC name of 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid) (CID 157437266) is 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid).

What is the SMILES notation for 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid)?

The canonical SMILES for 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid) is CC#CC#CC#Cc1cnc(-c2[c-]cc(F)cc2F)nc1.CC#CC#Cc1cnc(-c2[c-]cc(F)cc2F)nc1.CCCCc1ccc(C(=O)O)nc1.Cc1cnc(-c2[c-]cc(F)cc2F)nc1.Cc1cnc(-c2[c-]cc(F)cc2F)nc1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid)?

The InChIKey is MBMWCVYOKQQIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F2N2.C15H7F2N2.2C11H7F2N2.C10H13NO2.2C6H5NO2.4Ir.18H2/c1-2-3-4-5-6-7-13-11-20-17(21-12-13)15-9-8-14(18)10-16(15)19;1-2-3-4-5-11-9-18-15(19-10-11)13-7-6-12(16)8-14(13)17;2*1-7-5-14-11(15-6-7)9-3-2-8(12)4-10(9)13;1-2-3-4-8-5-6-9(10(12)13)11-7-8;2*8-6(9)5-3-1-2-4-7-5;;;;;;;;;;;;;;;;;;;;;;/h8,10-12H,1H3;6,8-10H,1H3;2*2,4-6H,1H3;5-7H,2-4H2,1H3,(H,12,13);2*1-4H,(H,8,9);;;;;18*1H/q4*-1;;;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid)?

5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid) has a molecular weight of 2171.45 g/mol, XLogP of 18.36, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-hepta-1,3,5-triynylpyrimidine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine);2-(2,4-difluorobenzene-6-id-1-yl)-5-penta-1,3-diynylpyrimidine;tetrakis(iridium);molecular hydrogen;bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 157437266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).