2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)

C80H64F3Ir2N6O11-2 — CID 158033887

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)
SMILESC=C(C)C(=O)OCCOc1cccnc1C(=O)O.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.Cc1cc(F)c[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir]
InChIInChI=1S/3C15H12NO2.C12H9FN.C12H13NO5.C11H6F2N.2Ir/c3*1-11(2)15(17)18-13-9-6-10-16-14(13)12-7-4-3-5-8-12;1-9-8-10(13)5-6-11(9)12-4-2-3-7-14-12;1-8(2)12(16)18-7-6-17-9-4-3-5-13-10(9)11(14)15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;/h3*3-7,9-10H,1H2,2H3;2-5,7-8H,1H3;3-5H,1,6-7H2,2H3,(H,14,15);1-4,6-7H;;/q4*-1;;-1;;+3
InChIKeyQEQKMAWHSCIACQ-UHFFFAOYSA-N
MW1726.85 g/mol
LogP16.19
Rot. Bonds17

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate) (PubChem CID 158033887) has the molecular formula C80H64F3Ir2N6O11-2 and a molecular weight of 1726.85 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate).

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)
PubChem CID158033887
Molecular FormulaC80H64F3Ir2N6O11-2
Molecular Weight1726.85 g/mol
Exact Mass1727.39
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)
SMILESC=C(C)C(=O)OCCOc1cccnc1C(=O)O.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.Cc1cc(F)c[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir]
InChIInChI=1S/3C15H12NO2.C12H9FN.C12H13NO5.C11H6F2N.2Ir/c3*1-11(2)15(17)18-13-9-6-10-16-14(13)12-7-4-3-5-8-12;1-9-8-10(13)5-6-11(9)12-4-2-3-7-14-12;1-8(2)12(16)18-7-6-17-9-4-3-5-13-10(9)11(14)15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;/h3*3-7,9-10H,1H2,2H3;2-5,7-8H,1H3;3-5H,1,6-7H2,2H3,(H,14,15);1-4,6-7H;;/q4*-1;;-1;;+3
InChIKeyQEQKMAWHSCIACQ-UHFFFAOYSA-N
XLogP16.19
TPSA229.07 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.85
LogP ≤ 516.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,3,4,4,5,5-Hexafluorocyclopenten-1-yl)-4-methoxypyridine;bis(2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine);4-hydroxypent-3-en-2-ylideneoxidanium;pentakis(iridium);bis(2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine);bis(2-phenylpyridine);bis(pyridine-2-carboxylic acid)
CID 157289839
tetrakis(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
CID 157763976
bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
CID 158088847
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;bis(4-methoxy-2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine);pentakis([2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol);platinum;bis(platinum(2+));pyridine-2-carboxylic acid
CID 158505362
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;tetrakis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;platinum(2+);pyridine-2-carboxylic acid
CID 158959065
Heptakis(2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;bis(platinum(2+));pyridine-2-carboxylic acid
CID 159130091
3-[6-[3,5-Bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);platinum
CID 139257780
mu-1,2-Bis(pyridin-3-yloxy)ethane-kappa^2^N:N'-bis[aqua(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)copper(II)] tetrahydrate
CID 168307976
CID 57610391
CID 57610391
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-pent-4-enoxypyridine-2-carboxylic acid
CID 57610395
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-pentoxypyridine-2-carboxylic acid
CID 57610401
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid
CID 57958059

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate) (CID 158033887) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate).
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate) is C=C(C)C(=O)OCCOc1cccnc1C(=O)O.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.C=C(C)C(=O)Oc1cccnc1-c1[c-]cccc1.Cc1cc(F)c[c-]c1-c1ccccn1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)?
The InChIKey is QEQKMAWHSCIACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H12NO2.C12H9FN.C12H13NO5.C11H6F2N.2Ir/c3*1-11(2)15(17)18-13-9-6-10-16-14(13)12-7-4-3-5-8-12;1-9-8-10(13)5-6-11(9)12-4-2-3-7-14-12;1-8(2)12(16)18-7-6-17-9-4-3-5-13-10(9)11(14)15;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;;/h3*3-7,9-10H,1H2,2H3;2-5,7-8H,1H3;3-5H,1,6-7H2,2H3,(H,14,15);1-4,6-7H;;/q4*-1;;-1;;+3.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate)?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate) has a molecular weight of 1726.85 g/mol, XLogP of 16.19, 17 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;iridium;iridium(3+);3-[2-(2-methylprop-2-enoyloxy)ethoxy]pyridine-2-carboxylic acid;tris((2-phenyl-3-pyridinyl) 2-methylprop-2-enoate) is sourced from PubChem (CID 158033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).