bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium)

C78H60F8Ir5N6O6-6 — CID 157319016

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium)

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium) (PubChem CID 157319016) has the molecular formula C78H60F8Ir5N6O6-6 and a molecular weight of 2290.44 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium).

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium)
• PubChem CID: 157319016
• Molecular Formula: C78H60F8Ir5N6O6-6
• Molecular Weight: 2290.44 g/mol
• Exact Mass: 2293.26
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1ccnc(-c2[c-]cc(F)cc2)c1.COc1ccnc(-c2[c-]cc(F)cc2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C12H9FNO.2C11H6F2N.2C11H7FN.2C5H8O2.5Ir/c2*1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-4(6)3-5(2)7;;;;;/h2*2,4-8H,1H3;2*1-4,6-7H;2*1-4,6-8H;2*3,6H,1-2H3;;;;;/q6*-1
• InChIKey: ICOSDGRUSFMLKM-UHFFFAOYSA-N
• XLogP: 18.48
• TPSA: 170.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.44
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	2
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 bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium)?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium) (CID 157319016) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium).

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium)?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.COc1ccnc(-c2[c-]cc(F)cc2)c1.COc1ccnc(-c2[c-]cc(F)cc2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium)?

The InChIKey is ICOSDGRUSFMLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9FNO.2C11H6F2N.2C11H7FN.2C5H8O2.5Ir/c2*1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;2*1-4(6)3-5(2)7;;;;;/h2*2,4-8H,1H3;2*1-4,6-7H;2*1-4,6-8H;2*3,6H,1-2H3;;;;;/q6*-1;;;;;;;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium)?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium) has a molecular weight of 2290.44 g/mol, XLogP of 18.48, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine);bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(4-hydroxypent-3-en-2-one);pentakis(iridium) is sourced from PubChem (CID 157319016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).