octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)

C112H72F16IrN12O8-4 — CID 23158388

IUPACoctakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)
SMILESFc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir]
InChIInChI=1S/8C11H7F2N.4C6H5NO2.Ir/c8*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*8-6(9)5-3-1-2-4-7-5;/h8*1-7H;4*1-4H,(H,8,9);/p-4
InChIKeySDIKNRDZSDDNER-UHFFFAOYSA-J
MW2210.07 g/mol
LogP21.99
Rot. Bonds12

About octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)

octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate) (PubChem CID 23158388) has the molecular formula C112H72F16IrN12O8-4 and a molecular weight of 2210.07 g/mol. Its IUPAC name is octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate).

Molecular Properties

Compound Nameoctakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)
PubChem CID23158388
Molecular FormulaC112H72F16IrN12O8-4
Molecular Weight2210.07 g/mol
Exact Mass2209.50
IUPAC Nameoctakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)
SMILESFc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir]
InChIInChI=1S/8C11H7F2N.4C6H5NO2.Ir/c8*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*8-6(9)5-3-1-2-4-7-5;/h8*1-7H;4*1-4H,(H,8,9);/p-4
InChIKeySDIKNRDZSDDNER-UHFFFAOYSA-J
XLogP21.99
TPSA315.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002210.07
LogP ≤ 521.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

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CID 129717522
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CID 152344321
3-[Bis[3-(3,5-difluorophenyl)-2-pyridinyl]phosphanyl]pyridine-2-carboxylic acid
CID 158136591
3-(2,4-Difluorophenyl)pyridine-2-carboxylate;5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate;ruthenium(3+)
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2-[3,5-Bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid
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3-(2,4-Difluorophenyl)pyridine-2-carboxylate;iridium(3+);5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate
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Bis(2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)-5-methylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);bis(5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine);tris(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)
CID 161741997
2-(2,4-Difluorophenyl)pyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]pyridine;pyridine-2-carboxylic acid
CID 161953401
3-(2,5-Difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)
CID 162028775
1-(6-Chloro-5-propan-2-yl-2-pyridinyl)propan-1-one;1-[6-(difluoromethyl)-5-propan-2-yl-2-pyridinyl]propan-1-one;1-(6-ethyl-5-propan-2-yl-2-pyridinyl)propan-1-one;1-(6-fluoro-5-propan-2-yl-2-pyridinyl)propan-1-one;methyl 5-propan-2-ylpyridine-2-carboxylate;1-(6-methyl-5-propan-2-yl-2-pyridinyl)propan-1-one;1-(5-propan-2-yl-2-pyridinyl)butan-1-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;1-(5-propan-2-yl-2-pyridinyl)propan-1-one;1-[5-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 168420266

Frequently Asked Questions

What is the IUPAC name of octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)?
The IUPAC name of octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate) (CID 23158388) is octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate).
What is the SMILES notation for octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)?
The canonical SMILES for octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate) is Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir].
What is the InChIKey of octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)?
The InChIKey is SDIKNRDZSDDNER-UHFFFAOYSA-J. The full InChI is InChI=1S/8C11H7F2N.4C6H5NO2.Ir/c8*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*8-6(9)5-3-1-2-4-7-5;/h8*1-7H;4*1-4H,(H,8,9);/p-4.
What are the key properties of octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate)?
octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate) has a molecular weight of 2210.07 g/mol, XLogP of 21.99, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(2-(2,4-difluorophenyl)pyridine);iridium;tetrakis(pyridine-2-carboxylate) is sourced from PubChem (CID 23158388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).