3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)

C175H130F16Ir7N15O21-7 — CID 158211071

IUPAC3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)
SMILESC/C=C\C/C=C/C=C/F.CCc1c(COc2cccnc2C(=O)O)c(CC)c(COc2cccnc2C(=O)O)c(CC)c1COc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)cc1.O=C(O)c1ncccc1OCc1ccc(-c2ccc(COc3cccnc3C(=O)O)cc2)cc1.O=C(O)c1ncccc1OCc1ccc(COc2cccnc2C(=O)O)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C33H33N3O9.C26H20N2O6.C20H16N2O6.7C11H6F2N.C11H8FN.C8H11F.7Ir/c1-4-19-22(16-43-25-10-7-13-34-28(25)31(37)38)20(5-2)24(18-45-27-12-9-15-36-30(27)33(41)42)21(6-3)23(19)17-44-26-11-8-14-35-29(26)32(39)40;29-25(30)23-21(3-1-13-27-23)33-15-17-5-9-19(10-6-17)20-11-7-18(8-12-20)16-34-22-4-2-14-28-24(22)26(31)32;23-19(24)17-15(3-1-9-21-17)27-11-13-5-7-14(8-6-13)12-28-16-4-2-10-22-18(16)20(25)26;7*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-3-4-5-6-7-8-9;;;;;;;/h7-15H,4-6,16-18H2,1-3H3,(H,37,38)(H,39,40)(H,41,42);1-14H,15-16H2,(H,29,30)(H,31,32);1-10H,11-12H2,(H,23,24)(H,25,26);7*1-4,6-7H;1-8H;2-3,5-8H,4H2,1H3;;;;;;;/q;;;7*-1;;;;;;;;;/b;;;;;;;;;;;3-2-,6-5+,8-7+;;;;;;;
InChIKeyXYKXVPKSVDVTPE-GIAJODOTSA-N
MW4428.54 g/mol
LogP38.77
Rot. Bonds43

About 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)

3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) (PubChem CID 158211071) has the molecular formula C175H130F16Ir7N15O21-7 and a molecular weight of 4428.54 g/mol. Its IUPAC name is 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium).

Molecular Properties

Compound Name3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)
PubChem CID158211071
Molecular FormulaC175H130F16Ir7N15O21-7
Molecular Weight4428.54 g/mol
Exact Mass4431.68
IUPAC Name3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)
SMILESC/C=C\C/C=C/C=C/F.CCc1c(COc2cccnc2C(=O)O)c(CC)c(COc2cccnc2C(=O)O)c(CC)c1COc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)cc1.O=C(O)c1ncccc1OCc1ccc(-c2ccc(COc3cccnc3C(=O)O)cc2)cc1.O=C(O)c1ncccc1OCc1ccc(COc2cccnc2C(=O)O)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C33H33N3O9.C26H20N2O6.C20H16N2O6.7C11H6F2N.C11H8FN.C8H11F.7Ir/c1-4-19-22(16-43-25-10-7-13-34-28(25)31(37)38)20(5-2)24(18-45-27-12-9-15-36-30(27)33(41)42)21(6-3)23(19)17-44-26-11-8-14-35-29(26)32(39)40;29-25(30)23-21(3-1-13-27-23)33-15-17-5-9-19(10-6-17)20-11-7-18(8-12-20)16-34-22-4-2-14-28-24(22)26(31)32;23-19(24)17-15(3-1-9-21-17)27-11-13-5-7-14(8-6-13)12-28-16-4-2-10-22-18(16)20(25)26;7*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-3-4-5-6-7-8-9;;;;;;;/h7-15H,4-6,16-18H2,1-3H3,(H,37,38)(H,39,40)(H,41,42);1-14H,15-16H2,(H,29,30)(H,31,32);1-10H,11-12H2,(H,23,24)(H,25,26);7*1-4,6-7H;1-8H;2-3,5-8H,4H2,1H3;;;;;;;/q;;;7*-1;;;;;;;;;/b;;;;;;;;;;;3-2-,6-5+,8-7+;;;;;;;
InChIKeyXYKXVPKSVDVTPE-GIAJODOTSA-N
XLogP38.77
TPSA519.06 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds43
Heavy Atoms234
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004428.54
LogP ≤ 538.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)?
The IUPAC name of 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) (CID 158211071) is 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium).
What is the SMILES notation for 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)?
The canonical SMILES for 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) is C/C=C\C/C=C/C=C/F.CCc1c(COc2cccnc2C(=O)O)c(CC)c(COc2cccnc2C(=O)O)c(CC)c1COc1cccnc1C(=O)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)cc1.O=C(O)c1ncccc1OCc1ccc(-c2ccc(COc3cccnc3C(=O)O)cc2)cc1.O=C(O)c1ncccc1OCc1ccc(COc2cccnc2C(=O)O)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)?
The InChIKey is XYKXVPKSVDVTPE-GIAJODOTSA-N. The full InChI is InChI=1S/C33H33N3O9.C26H20N2O6.C20H16N2O6.7C11H6F2N.C11H8FN.C8H11F.7Ir/c1-4-19-22(16-43-25-10-7-13-34-28(25)31(37)38)20(5-2)24(18-45-27-12-9-15-36-30(27)33(41)42)21(6-3)23(19)17-44-26-11-8-14-35-29(26)32(39)40;29-25(30)23-21(3-1-13-27-23)33-15-17-5-9-19(10-6-17)20-11-7-18(8-12-20)16-34-22-4-2-14-28-24(22)26(31)32;23-19(24)17-15(3-1-9-21-17)27-11-13-5-7-14(8-6-13)12-28-16-4-2-10-22-18(16)20(25)26;7*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-3-4-5-6-7-8-9;;;;;;;/h7-15H,4-6,16-18H2,1-3H3,(H,37,38)(H,39,40)(H,41,42);1-14H,15-16H2,(H,29,30)(H,31,32);1-10H,11-12H2,(H,23,24)(H,25,26);7*1-4,6-7H;1-8H;2-3,5-8H,4H2,1H3;;;;;;;/q;;;7*-1;;;;;;;;;/b;;;;;;;;;;;3-2-,6-5+,8-7+;;;;;;;.
What are the key properties of 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium)?
3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) has a molecular weight of 4428.54 g/mol, XLogP of 38.77, 43 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis[(2-carboxy-3-pyridinyl)oxymethyl]-2,4,6-triethylphenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]methoxy]pyridine-2-carboxylic acid;3-[[4-[4-[(2-carboxy-3-pyridinyl)oxymethyl]phenyl]phenyl]methoxy]pyridine-2-carboxylic acid;heptakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);(1E,3E,6Z)-1-fluoroocta-1,3,6-triene;2-(4-fluorophenyl)pyridine;heptakis(iridium) is sourced from PubChem (CID 158211071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).