4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine)

C103H78Ir3N10O2-2 — CID 157397843

About 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine)

4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine) (PubChem CID 157397843) has the molecular formula C103H78Ir3N10O2-2 and a molecular weight of 2064.48 g/mol. Its IUPAC name is 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine).

Molecular Properties

• Compound Name: 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine)
• PubChem CID: 157397843
• Molecular Formula: C103H78Ir3N10O2-2
• Molecular Weight: 2064.48 g/mol
• Exact Mass: 2065.52
• IUPAC Name: 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine)
• SMILES: CC(=O)C=C(C)O.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cc(-c2[c-]cccc2)ncn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccccc3)ncn2)cc1
• InChI: InChI=1S/C16H12N2.C16H10N2.6C11H8N.C5H8O2.3Ir/c2*1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h1-12H;1-7,9,11-12H;6*1-6,8-9H;3,6H,1-2H3;;;/q;-2;6*-1;;;2*+3
• InChIKey: VMSQVAKVCXTUOB-UHFFFAOYSA-N
• XLogP: 23.54
• TPSA: 166.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.48
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine)?

The IUPAC name of 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine) (CID 157397843) is 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine).

What is the SMILES notation for 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine)?

The canonical SMILES for 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine) is CC(=O)C=C(C)O.[Ir+3].[Ir+3].[Ir].[c-]1ccccc1-c1cc(-c2[c-]cccc2)ncn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccccc3)ncn2)cc1.

What is the InChIKey of 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine)?

The InChIKey is VMSQVAKVCXTUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2.C16H10N2.6C11H8N.C5H8O2.3Ir/c2*1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;;/h1-12H;1-7,9,11-12H;6*1-6,8-9H;3,6H,1-2H3;;;/q;-2;6*-1;;;2*+3.

What are the key properties of 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine)?

4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine) has a molecular weight of 2064.48 g/mol, XLogP of 23.54, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenylpyrimidine;4,6-di(phenyl)pyrimidine;4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));hexakis(2-phenylpyridine) is sourced from PubChem (CID 157397843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).