2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid

C96H85F4Ir6N7O8-6 — CID 162006034

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccnc(-c2[c-]cc(F)cc2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H9F3N.C12H9FN.2C12H10N.C11H8N.C6H5NO2.3C5H8O2.6Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;/h1-7,9-11H;2-7H,1H3;2,4-8H,1H3;2-5,7-9H,1H3;2-7,9H,1H3;1-6,8-9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyDXYXNKWIOYUVQN-UHFFFAOYSA-N
MW2694.07 g/mol
LogP22.71
Rot. Bonds10

About 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid

2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid (PubChem CID 162006034) has the molecular formula C96H85F4Ir6N7O8-6 and a molecular weight of 2694.07 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid
PubChem CID162006034
Molecular FormulaC96H85F4Ir6N7O8-6
Molecular Weight2694.07 g/mol
Exact Mass2697.42
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccnc(-c2[c-]cc(F)cc2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C13H9F3N.C12H9FN.2C12H10N.C11H8N.C6H5NO2.3C5H8O2.6Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;/h1-7,9-11H;2-7H,1H3;2,4-8H,1H3;2-5,7-9H,1H3;2-7,9H,1H3;1-6,8-9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyDXYXNKWIOYUVQN-UHFFFAOYSA-N
XLogP22.71
TPSA239.43 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002694.07
LogP ≤ 522.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid (CID 162006034) is 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.Cc1cc[c-]c(-c2ccccn2)c1.Cc1ccnc(-c2[c-]cc(F)cc2)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid?
The InChIKey is DXYXNKWIOYUVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C13H9F3N.C12H9FN.2C12H10N.C11H8N.C6H5NO2.3C5H8O2.6Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;/h1-7,9-11H;2-7H,1H3;2,4-8H,1H3;2-5,7-9H,1H3;2-7,9H,1H3;1-6,8-9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid?
2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid has a molecular weight of 2694.07 g/mol, XLogP of 22.71, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;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-phenylpyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 162006034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).