5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)

C48H44Ir2N3O2-3 — CID 160519862

About 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)

5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine) (PubChem CID 160519862) has the molecular formula C48H44Ir2N3O2-3 and a molecular weight of 1079.33 g/mol. Its IUPAC name is 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
• PubChem CID: 160519862
• Molecular Formula: C48H44Ir2N3O2-3
• Molecular Weight: 1079.33 g/mol
• Exact Mass: 1080.27
• IUPAC Name: 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
• SMILES: CC(=O)C=C(C)O.CC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C21H20N.2C11H8N.C5H8O2.2Ir/c1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h4-10,12-15H,1-3H3;2*1-6,8-9H;3,6H,1-2H3;;/q3*-1
• InChIKey: GEWSXTAKKPTPDP-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.33
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)?

The IUPAC name of 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine) (CID 160519862) is 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine).

What is the SMILES notation for 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)?

The canonical SMILES for 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine) is CC(=O)C=C(C)O.CC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)?

The InChIKey is GEWSXTAKKPTPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.2C11H8N.C5H8O2.2Ir/c1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h4-10,12-15H,1-3H3;2*1-6,8-9H;3,6H,1-2H3;;/q3*-1;;;.

What are the key properties of 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)?

5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine) has a molecular weight of 1079.33 g/mol, XLogP of 11.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine) is sourced from PubChem (CID 160519862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).