bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)

C74H70F16Ir4N10O8-4 — CID 159856925

About bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) (PubChem CID 159856925) has the molecular formula C74H70F16Ir4N10O8-4 and a molecular weight of 2300.27 g/mol. Its IUPAC name is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)
• PubChem CID: 159856925
• Molecular Formula: C74H70F16Ir4N10O8-4
• Molecular Weight: 2300.27 g/mol
• Exact Mass: 2302.37
• IUPAC Name: bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1.Cc1cnc(-c2[c-]c(F)cc(F)c2)c(C)n1.Cc1cnc(-c2[c-]c(F)cc(F)c2)c(C)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C14H9F6N2.2C12H9F2N2.2C6H5NO2.2C5H12O2.4Ir/c2*1-7-6-21-12(8(2)22-7)9-3-10(13(15,16)17)5-11(4-9)14(18,19)20;2*1-7-6-15-12(8(2)16-7)9-3-10(13)5-11(14)4-9;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2*3,5-6H,1-2H3;2*3,5-6H,1-2H3;2*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: XPGFBHAIGDBHGQ-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 284.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2300.27
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)?

The IUPAC name of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) (CID 159856925) is bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid).

What is the SMILES notation for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)?

The canonical SMILES for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) is CC(O)CC(C)O.CC(O)CC(C)O.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c(C)n1.Cc1cnc(-c2[c-]c(F)cc(F)c2)c(C)n1.Cc1cnc(-c2[c-]c(F)cc(F)c2)c(C)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)?

The InChIKey is XPGFBHAIGDBHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H9F6N2.2C12H9F2N2.2C6H5NO2.2C5H12O2.4Ir/c2*1-7-6-21-12(8(2)22-7)9-3-10(13(15,16)17)5-11(4-9)14(18,19)20;2*1-7-6-15-12(8(2)16-7)9-3-10(13)5-11(14)4-9;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2*3,5-6H,1-2H3;2*3,5-6H,1-2H3;2*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)?

bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) has a molecular weight of 2300.27 g/mol, XLogP of 16.70, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 159856925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).