2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid

C108H104F8Ir5N11O10-5 — CID 158973493

IUPAC2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c[c-]c(-c2nccnc2-c2ccc(C)cc2)cc1.Fc1[c-]c(-c2nccnc2-c2cc(F)cc(F)c2)cc(F)c1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C18H15N2.C16H7F4N2.2C16H9F2N2.C16H11N2.C6H5NO2.4C5H12O2.5Ir/c1-13-3-7-15(8-4-13)17-18(20-12-11-19-17)16-9-5-14(2)6-10-16;17-11-3-9(4-12(18)7-11)15-16(22-2-1-21-15)10-5-13(19)8-14(20)6-10;2*17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;/h3-9,11-12H,1-2H3;1-5,7-8H;2*1-3,5-10H;1-9,11-12H;1-4H,(H,8,9);4*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyMQFITWINCOCVJK-UHFFFAOYSA-N
MW2829.16 g/mol
LogP21.10
Rot. Bonds19

About 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid

2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid (PubChem CID 158973493) has the molecular formula C108H104F8Ir5N11O10-5 and a molecular weight of 2829.16 g/mol. Its IUPAC name is 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid
PubChem CID158973493
Molecular FormulaC108H104F8Ir5N11O10-5
Molecular Weight2829.16 g/mol
Exact Mass2831.60
IUPAC Name2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c[c-]c(-c2nccnc2-c2ccc(C)cc2)cc1.Fc1[c-]c(-c2nccnc2-c2cc(F)cc(F)c2)cc(F)c1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1
InChIInChI=1S/C18H15N2.C16H7F4N2.2C16H9F2N2.C16H11N2.C6H5NO2.4C5H12O2.5Ir/c1-13-3-7-15(8-4-13)17-18(20-12-11-19-17)16-9-5-14(2)6-10-16;17-11-3-9(4-12(18)7-11)15-16(22-2-1-21-15)10-5-13(19)8-14(20)6-10;2*17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;/h3-9,11-12H,1-2H3;1-5,7-8H;2*1-3,5-10H;1-9,11-12H;1-4H,(H,8,9);4*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyMQFITWINCOCVJK-UHFFFAOYSA-N
XLogP21.10
TPSA340.93 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002829.16
LogP ≤ 521.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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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)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid?
The IUPAC name of 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid (CID 158973493) is 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c[c-]c(-c2nccnc2-c2ccc(C)cc2)cc1.Fc1[c-]c(-c2nccnc2-c2cc(F)cc(F)c2)cc(F)c1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccnc1-c1ccccc1.
What is the InChIKey of 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid?
The InChIKey is MQFITWINCOCVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2.C16H7F4N2.2C16H9F2N2.C16H11N2.C6H5NO2.4C5H12O2.5Ir/c1-13-3-7-15(8-4-13)17-18(20-12-11-19-17)16-9-5-14(2)6-10-16;17-11-3-9(4-12(18)7-11)15-16(22-2-1-21-15)10-5-13(19)8-14(20)6-10;2*17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;/h3-9,11-12H,1-2H3;1-5,7-8H;2*1-3,5-10H;1-9,11-12H;1-4H,(H,8,9);4*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid?
2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid has a molecular weight of 2829.16 g/mol, XLogP of 21.10, 19 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine);pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;tetrakis(pentane-2,4-diol);2-phenyl-3-phenylpyrazine;pyridine-2-carboxylic acid is sourced from PubChem (CID 158973493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).