pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine

C139H101Ir5N13-10 — CID 157294917

IUPACpentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccn2)cc1-c1ccccn1.[c-]1ccc(-c2ncccn2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C17H12N.C16H11N2.C15H10N3.2C12H10N.3C11H8N.5Ir/c2*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-2-8-16-14(7-1)12-5-3-6-13(11-12)15-17-9-4-10-18-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h3*1-9,11-13H;1-6,8-12H;1-4,6-11H;2*2-7,9H,1H3;3*1-6,8-9H;;;;;/q10*-1;;;;;
InChIKeyCHOJJZPOFFFUII-UHFFFAOYSA-N
MW2914.51 g/mol
LogP32.61
Rot. Bonds15

About pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine

pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine (PubChem CID 157294917) has the molecular formula C139H101Ir5N13-10 and a molecular weight of 2914.51 g/mol. Its IUPAC name is pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine.

Molecular Properties

Compound Namepentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine
PubChem CID157294917
Molecular FormulaC139H101Ir5N13-10
Molecular Weight2914.51 g/mol
Exact Mass2916.65
IUPAC Namepentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccn2)cc1-c1ccccn1.[c-]1ccc(-c2ncccn2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C17H12N.C16H11N2.C15H10N3.2C12H10N.3C11H8N.5Ir/c2*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-2-8-16-14(7-1)12-5-3-6-13(11-12)15-17-9-4-10-18-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h3*1-9,11-13H;1-6,8-12H;1-4,6-11H;2*2-7,9H,1H3;3*1-6,8-9H;;;;;/q10*-1;;;;;
InChIKeyCHOJJZPOFFFUII-UHFFFAOYSA-N
XLogP32.61
TPSA167.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002914.51
LogP ≤ 532.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine?
The IUPAC name of pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine (CID 157294917) is pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine.
What is the SMILES notation for pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine?
The canonical SMILES for pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine is Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccn2)cc1-c1ccccn1.[c-]1ccc(-c2ncccn2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine?
The InChIKey is CHOJJZPOFFFUII-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H12N.C16H11N2.C15H10N3.2C12H10N.3C11H8N.5Ir/c2*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-2-8-16-14(7-1)12-5-3-6-13(11-12)15-17-9-4-10-18-15;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;/h3*1-9,11-13H;1-6,8-12H;1-4,6-11H;2*2-7,9H,1H3;3*1-6,8-9H;;;;;/q10*-1;;;;;.
What are the key properties of pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine?
pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine has a molecular weight of 2914.51 g/mol, XLogP of 32.61, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(iridium);bis(2-methyl-6-phenylpyridine);bis(4-phenyl-2-phenylpyridine);5-phenyl-2-phenylpyridine;tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine is sourced from PubChem (CID 157294917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).