2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)

C94H78F8Ir4N10O8-4 — CID 160877171

IUPAC2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.Cc1nc2ccccc2nc1-c1[c-]cccc1.Fc1[c-]c(-c2nc3ccccc3nc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H14F3N2.C20H9F4N2.C15H10FN2.C15H11N2.2C6H5NO2.2C5H12O2.4Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;21-13-5-11(6-14(22)9-13)19-20(12-7-15(23)10-16(24)8-12)26-18-4-2-1-3-17(18)25-19;1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;1-7,9-10H;2-6,8-9H,1H3;2-7,9-10H,1H3;2*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyIYJWJSRRHGNTSG-UHFFFAOYSA-N
MW2396.57 g/mol
LogP20.19
Rot. Bonds12

About 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)

2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) (PubChem CID 160877171) has the molecular formula C94H78F8Ir4N10O8-4 and a molecular weight of 2396.57 g/mol. Its IUPAC name is 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid).

Molecular Properties

Compound Name2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)
PubChem CID160877171
Molecular FormulaC94H78F8Ir4N10O8-4
Molecular Weight2396.57 g/mol
Exact Mass2398.44
IUPAC Name2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.Cc1nc2ccccc2nc1-c1[c-]cccc1.Fc1[c-]c(-c2nc3ccccc3nc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H14F3N2.C20H9F4N2.C15H10FN2.C15H11N2.2C6H5NO2.2C5H12O2.4Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;21-13-5-11(6-14(22)9-13)19-20(12-7-15(23)10-16(24)8-12)26-18-4-2-1-3-17(18)25-19;1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;1-7,9-10H;2-6,8-9H,1H3;2-7,9-10H,1H3;2*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyIYJWJSRRHGNTSG-UHFFFAOYSA-N
XLogP20.19
TPSA284.42 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms124
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002396.57
LogP ≤ 520.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)?
The IUPAC name of 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) (CID 160877171) is 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid).
What is the SMILES notation for 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)?
The canonical SMILES for 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) is CC(O)CC(C)O.CC(O)CC(C)O.Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1nc2ccccc2nc1-c1[c-]cc(F)cc1.Cc1nc2ccccc2nc1-c1[c-]cccc1.Fc1[c-]c(-c2nc3ccccc3nc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)?
The InChIKey is IYJWJSRRHGNTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N2.C20H9F4N2.C15H10FN2.C15H11N2.2C6H5NO2.2C5H12O2.4Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;21-13-5-11(6-14(22)9-13)19-20(12-7-15(23)10-16(24)8-12)26-18-4-2-1-3-17(18)25-19;1-10-15(11-6-8-12(16)9-7-11)18-14-5-3-2-4-13(14)17-10;1-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;1-7,9-10H;2-6,8-9H,1H3;2-7,9-10H,1H3;2*1-4H,(H,8,9);2*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)?
2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) has a molecular weight of 2396.57 g/mol, XLogP of 20.19, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)quinoxaline;2-(4-fluorobenzene-6-id-1-yl)-3-methylquinoxaline;tetrakis(iridium);2-methyl-3-phenylquinoxaline;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 160877171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).