2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid

C28H21IrN3O4 — CID 135975734

IUPAC2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir]
InChIInChI=1S/C22H16N2O2.C6H5NO2.Ir/c25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;8-6(9)5-3-1-2-4-7-5;/h1-14,25-26H;1-4H,(H,8,9);
InChIKeyAHCVUYCMIJYNLT-UHFFFAOYSA-N
MW655.71 g/mol
LogP5.67
Rot. Bonds4

About 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid

2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid (PubChem CID 135975734) has the molecular formula C28H21IrN3O4 and a molecular weight of 655.71 g/mol. Its IUPAC name is 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid
PubChem CID135975734
Molecular FormulaC28H21IrN3O4
Molecular Weight655.71 g/mol
Exact Mass656.12
IUPAC Name2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir]
InChIInChI=1S/C22H16N2O2.C6H5NO2.Ir/c25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;8-6(9)5-3-1-2-4-7-5;/h1-14,25-26H;1-4H,(H,8,9);
InChIKeyAHCVUYCMIJYNLT-UHFFFAOYSA-N
XLogP5.67
TPSA116.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Benzene;bis(2-cyclohepta-1,3,5-trien-1-ylpyridine);tris(2-cyclohepta-1,3,5-trien-1-yl-5-(trifluoromethyl)pyridine);2-cyclopenta-1,3-dien-1-ylpyridine;4-hydroxypent-3-en-2-one;hexakis(iridium);2-(methyliminomethyl)phenol;pyridine;pyridine-2-carboxylic acid;2-pyridin-2-ylpyridine;chloride
CID 157460863
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;bis(pyridine-2-carboxylic acid);2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 157540889
2-(3,4-Diphenylbenzene-6-id-1-yl)-5-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum(2+);pyridine-2-carboxylic acid
CID 157715994
3-(1H-azulen-1-id-2-yl)-2H-pyridin-2-ide;3-(2H-azulen-2-id-1-yl)-2H-pyridin-2-ide;2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-1-oxidopyridin-1-ium;2-cyclohepta-1,3,5-trien-1-yl-1-oxidopyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)-1-oxidopyridin-1-ium;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(methyliminomethyl)phenol;osmium(1+);1-oxido-2-phenylpyridin-1-ium;platinum;pyridine-2-carboxylic acid
CID 160090982
3,5-Diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 161413281
3,5-Diphenyl-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;pyridine-2-carboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 161607375
iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid
CID 170514296
(2,2'-Bipyridyl-kappa^2^N,N')bis(salicylato-kappa^2^O,O')zinc(II)
CID 139059392
Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Bis(2,2'-bipyridine-kappa^2^N,N')bis(4-hydroxybenzoato-kappaO)manganese(II)
CID 139069373
Bis(2,2'-bipyridyl-kappa^2^N,N')bis(2-hydroxybenzoato)-kappaO^1^;kappa^2^O^1^,O^1'^-cadmium(II) methanol solvate
CID 139078259
trans-bis(6-hydroxypicolinato-N,O)bis(pyridine)nickel(II) pyridine solvate
CID 139144786

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid (CID 135975734) is 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.Oc1ccccc1-c1cccc(-c2cccc(-c3ccccc3O)n2)n1.[Ir].
What is the InChIKey of 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid?
The InChIKey is AHCVUYCMIJYNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2.C6H5NO2.Ir/c25-21-13-3-1-7-15(21)17-9-5-11-19(23-17)20-12-6-10-18(24-20)16-8-2-4-14-22(16)26;8-6(9)5-3-1-2-4-7-5;/h1-14,25-26H;1-4H,(H,8,9);.
What are the key properties of 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid?
2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid has a molecular weight of 655.71 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 135975734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).