2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine

C117H104Ir7N23O10-7 — CID 157140330

IUPAC2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine
SMILESCC(=O)C=C(C)O.Cc1cc(C)c(-n2[c-]c(-c3ccccn3)cc2)c(C)c1.Cc1cccc(C)c1-n1cc(-c2ccccn2)[c-]n1.Cn1[c-]c(-c2cc3ccccc3cn2)cn1.Cn1[c-]c(-c2ccccn2)cc1.Cn1[c-]c(-c2ccccn2)cn1.Cn1cc(-c2ccccn2)[c-]n1.Cn1cc(-c2nccc3ccccc23)[c-]n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C18H17N2.C16H14N3.2C13H10N3.C10H9N2.2C9H8N3.4C6H5NO2.C5H8O2.7Ir/c1-13-10-14(2)18(15(3)11-13)20-9-7-16(12-20)17-6-4-5-8-19-17;1-12-6-5-7-13(2)16(12)19-11-14(10-18-19)15-8-3-4-9-17-15;1-16-9-12(8-15-16)13-6-10-4-2-3-5-11(10)7-14-13;1-16-9-11(8-15-16)13-12-5-3-2-4-10(12)6-7-14-13;1-12-7-5-9(8-12)10-4-2-3-6-11-10;2*1-12-7-8(6-11-12)9-4-2-3-5-10-9;4*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;;;/h4-11H,1-3H3;3-9,11H,1-2H3;2-8H,1H3;2-7,9H,1H3;2-7H,1H3;2-5,7H,1H3;2-6H,1H3;4*1-4H,(H,8,9);3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;
InChIKeyKATKMLOUVKVCDX-UHFFFAOYSA-N
MW3337.79 g/mol
LogP21.08
Rot. Bonds14

About 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine

2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine (PubChem CID 157140330) has the molecular formula C117H104Ir7N23O10-7 and a molecular weight of 3337.79 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine
PubChem CID157140330
Molecular FormulaC117H104Ir7N23O10-7
Molecular Weight3337.79 g/mol
Exact Mass3341.58
IUPAC Name2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine
SMILESCC(=O)C=C(C)O.Cc1cc(C)c(-n2[c-]c(-c3ccccn3)cc2)c(C)c1.Cc1cccc(C)c1-n1cc(-c2ccccn2)[c-]n1.Cn1[c-]c(-c2cc3ccccc3cn2)cn1.Cn1[c-]c(-c2ccccn2)cc1.Cn1[c-]c(-c2ccccn2)cn1.Cn1cc(-c2ccccn2)[c-]n1.Cn1cc(-c2nccc3ccccc23)[c-]n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C18H17N2.C16H14N3.2C13H10N3.C10H9N2.2C9H8N3.4C6H5NO2.C5H8O2.7Ir/c1-13-10-14(2)18(15(3)11-13)20-9-7-16(12-20)17-6-4-5-8-19-17;1-12-6-5-7-13(2)16(12)19-11-14(10-18-19)15-8-3-4-9-17-15;1-16-9-12(8-15-16)13-6-10-4-2-3-5-11(10)7-14-13;1-16-9-11(8-15-16)13-12-5-3-2-4-10(12)6-7-14-13;1-12-7-5-9(8-12)10-4-2-3-6-11-10;2*1-12-7-8(6-11-12)9-4-2-3-5-10-9;4*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;;;/h4-11H,1-3H3;3-9,11H,1-2H3;2-8H,1H3;2-7,9H,1H3;2-7H,1H3;2-5,7H,1H3;2-6H,1H3;4*1-4H,(H,8,9);3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;
InChIKeyKATKMLOUVKVCDX-UHFFFAOYSA-N
XLogP21.08
TPSA427.25 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003337.79
LogP ≤ 521.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

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-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine (CID 157140330) is 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine is CC(=O)C=C(C)O.Cc1cc(C)c(-n2[c-]c(-c3ccccn3)cc2)c(C)c1.Cc1cccc(C)c1-n1cc(-c2ccccn2)[c-]n1.Cn1[c-]c(-c2cc3ccccc3cn2)cn1.Cn1[c-]c(-c2ccccn2)cc1.Cn1[c-]c(-c2ccccn2)cn1.Cn1cc(-c2ccccn2)[c-]n1.Cn1cc(-c2nccc3ccccc23)[c-]n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine?
The InChIKey is KATKMLOUVKVCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2.C16H14N3.2C13H10N3.C10H9N2.2C9H8N3.4C6H5NO2.C5H8O2.7Ir/c1-13-10-14(2)18(15(3)11-13)20-9-7-16(12-20)17-6-4-5-8-19-17;1-12-6-5-7-13(2)16(12)19-11-14(10-18-19)15-8-3-4-9-17-15;1-16-9-12(8-15-16)13-6-10-4-2-3-5-11(10)7-14-13;1-16-9-11(8-15-16)13-12-5-3-2-4-10(12)6-7-14-13;1-12-7-5-9(8-12)10-4-2-3-6-11-10;2*1-12-7-8(6-11-12)9-4-2-3-5-10-9;4*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;;;;/h4-11H,1-3H3;3-9,11H,1-2H3;2-8H,1H3;2-7,9H,1H3;2-7H,1H3;2-5,7H,1H3;2-6H,1H3;4*1-4H,(H,8,9);3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;;;.
What are the key properties of 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine?
2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine has a molecular weight of 3337.79 g/mol, XLogP of 21.08, 14 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)-3H-pyrazol-3-id-4-yl]pyridine;4-hydroxypent-3-en-2-one;heptakis(iridium);1-(1-methyl-3H-pyrazol-3-id-4-yl)isoquinoline;3-(1-methyl-5H-pyrazol-5-id-4-yl)isoquinoline;2-(1-methyl-3H-pyrazol-3-id-4-yl)pyridine;2-(1-methyl-5H-pyrazol-5-id-4-yl)pyridine;2-(1-methyl-2H-pyrrol-2-id-3-yl)pyridine;tetrakis(pyridine-2-carboxylic acid);2-[1-(2,4,6-trimethylphenyl)-2H-pyrrol-2-id-3-yl]pyridine is sourced from PubChem (CID 157140330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).