iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline

C39H27IrN3O2-2 — CID 58240062

IUPACiridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline
SMILESCc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12
InChIInChI=1S/C20H13N2.C19H14NO2.Ir/c1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;/h1-13H;2-5,7-12H,1H3,(H,21,22);/q2*-1;
InChIKeyPUULKWLCLHZWCN-UHFFFAOYSA-N
MW761.88 g/mol
LogP8.98
Rot. Bonds5

About iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline

iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline (PubChem CID 58240062) has the molecular formula C39H27IrN3O2-2 and a molecular weight of 761.88 g/mol. Its IUPAC name is iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline.

Molecular Properties

Compound Nameiridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline
PubChem CID58240062
Molecular FormulaC39H27IrN3O2-2
Molecular Weight761.88 g/mol
Exact Mass762.17
IUPAC Nameiridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline
SMILESCc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12
InChIInChI=1S/C20H13N2.C19H14NO2.Ir/c1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;/h1-13H;2-5,7-12H,1H3,(H,21,22);/q2*-1;
InChIKeyPUULKWLCLHZWCN-UHFFFAOYSA-N
XLogP8.98
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.88
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
CID 59522671
CID 59522671
iridium;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 59859317
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;pyridine-2-carboxylic acid
CID 59859372
iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859394
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyridine;tris(4-hydroxypent-3-en-2-one);heptakis(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-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 157213762
3,5-Diphenyl-2-phenylpyrazine;bis(4-hydroxypent-3-en-2-one);pentakis(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;pyridine-2-carboxylic acid
CID 158397144
iridium;methane;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;bis(pyridine-2-carboxylic acid);vanadium
CID 158595644
2-[9,9-bis(trifluoromethyl)-2H-fluoren-2-id-3-yl]pyridine;bis(iridium);2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 159946956
4-[6-[5-(4-Carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;tetrachlorohafnium;chloride
CID 160136264
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;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 160595523
2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;1-[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;tetrakis(4-hydroxypent-3-en-2-one);heptakis(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-phenylpyridine;pyridine-2-carboxylic acid
CID 161330926

Frequently Asked Questions

What is the IUPAC name of iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline?
The IUPAC name of iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline (CID 58240062) is iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline.
What is the SMILES notation for iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline?
The canonical SMILES for iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline is Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[c-]1c(-c2ccccn2)cccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline?
The InChIKey is PUULKWLCLHZWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C19H14NO2.Ir/c1-2-9-18-15(6-1)11-13-22-20(18)17-8-5-7-16(14-17)19-10-3-4-12-21-19;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;/h1-13H;2-5,7-12H,1H3,(H,21,22);/q2*-1;.
What are the key properties of iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline?
iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline has a molecular weight of 761.88 g/mol, XLogP of 8.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-pyridin-2-ylbenzene-2-id-1-yl)isoquinoline is sourced from PubChem (CID 58240062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).