2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine

C119H84F9Ir4N21O4- — CID 158925456

IUPAC2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
SMILESCC(C)(C)c1cc(-c2cccc(-c3nc(C(C)(C)C)n[n-]3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
InChIInChI=1S/C18H22N6.C17H11N.3C16H9F2N2.C16H11N2.C13H8F3N5.C7H5NO4.4Ir/c1-17(2,3)14-10-13(21-22-14)11-8-7-9-12(19-11)15-20-16(24-23-15)18(4,5)6;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;3*17-13-10-14(18)12(16-6-2-4-8-20-16)9-11(13)15-5-1-3-7-19-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-7-5-10(19-18-7)8-3-2-4-9(17-8)11-6-12(21-20-11)13(14,15)16;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h7-10H,1-6H3;1-7,9-12H;3*1-8,10H;1-11H;2-6H,1H3;1-3H,(H,9,10)(H,11,12);;;;/q2*-2;4*-1;-2;;;3*+3
InChIKeyBLLPMWHPUKGKGH-UHFFFAOYSA-N
MW2811.97 g/mol
LogP25.32
Rot. Bonds16

About 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine

2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine (PubChem CID 158925456) has the molecular formula C119H84F9Ir4N21O4- and a molecular weight of 2811.97 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine.

Molecular Properties

Compound Name2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
PubChem CID158925456
Molecular FormulaC119H84F9Ir4N21O4-
Molecular Weight2811.97 g/mol
Exact Mass2813.54
IUPAC Name2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
SMILESCC(C)(C)c1cc(-c2cccc(-c3nc(C(C)(C)C)n[n-]3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1
InChIInChI=1S/C18H22N6.C17H11N.3C16H9F2N2.C16H11N2.C13H8F3N5.C7H5NO4.4Ir/c1-17(2,3)14-10-13(21-22-14)11-8-7-9-12(19-11)15-20-16(24-23-15)18(4,5)6;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;3*17-13-10-14(18)12(16-6-2-4-8-20-16)9-11(13)15-5-1-3-7-19-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-7-5-10(19-18-7)8-3-2-4-9(17-8)11-6-12(21-20-11)13(14,15)16;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h7-10H,1-6H3;1-7,9-12H;3*1-8,10H;1-11H;2-6H,1H3;1-3H,(H,9,10)(H,11,12);;;;/q2*-2;4*-1;-2;;;3*+3
InChIKeyBLLPMWHPUKGKGH-UHFFFAOYSA-N
XLogP25.32
TPSA350.13 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002811.97
LogP ≤ 525.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The IUPAC name of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine (CID 158925456) is 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine.
What is the SMILES notation for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The canonical SMILES for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine is CC(C)(C)c1cc(-c2cccc(-c3nc(C(C)(C)C)n[n-]3)n2)[n-]n1.Cc1cc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)[n-]n1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.Fc1cc(F)c(-c2ccccn2)[c-]c1-c1ccccn1.O=C(O)c1cccc(C(=O)O)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1ccccc1-c1[c-]c(-c2ccccn2)ccc1.
What is the InChIKey of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The InChIKey is BLLPMWHPUKGKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6.C17H11N.3C16H9F2N2.C16H11N2.C13H8F3N5.C7H5NO4.4Ir/c1-17(2,3)14-10-13(21-22-14)11-8-7-9-12(19-11)15-20-16(24-23-15)18(4,5)6;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;3*17-13-10-14(18)12(16-6-2-4-8-20-16)9-11(13)15-5-1-3-7-19-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-7-5-10(19-18-7)8-3-2-4-9(17-8)11-6-12(21-20-11)13(14,15)16;9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h7-10H,1-6H3;1-7,9-12H;3*1-8,10H;1-11H;2-6H,1H3;1-3H,(H,9,10)(H,11,12);;;;/q2*-2;4*-1;-2;;;3*+3.
What are the key properties of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine has a molecular weight of 2811.97 g/mol, XLogP of 25.32, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)-6-(3-tert-butylpyrazol-1-id-5-yl)pyridine;tris(2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine);iridium;tris(iridium(3+));2-(5-methylpyrazol-2-id-3-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(3-phenylbenzene-2-id-1-yl)pyridine;pyridine-2,6-dicarboxylic acid;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine is sourced from PubChem (CID 158925456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).