2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C15H14F6IrN3O2- — CID 20807310

About 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 20807310) has the molecular formula C15H14F6IrN3O2- and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 20807310
• Molecular Formula: C15H14F6IrN3O2-
• Molecular Weight: 574.50 g/mol
• Exact Mass: 575.06
• IUPAC Name: 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.FC(F)(F)C1N=C(c2ccccn2)[N-]C1C(F)(F)F.[Ir]
• InChI: InChI=1S/C10H6F6N3.C5H8O2.Ir/c11-9(12,13)6-7(10(14,15)16)19-8(18-6)5-3-1-2-4-17-5;1-4(6)3-5(2)7;/h1-4,6-7H;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: VDEJICVVPSLMFH-LWFKIUJUSA-N
• XLogP: 4.11
• TPSA: 76.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 20807310) is 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.FC(F)(F)C1N=C(c2ccccn2)[N-]C1C(F)(F)F.[Ir].

What is the InChIKey of 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is VDEJICVVPSLMFH-LWFKIUJUSA-N. The full InChI is InChI=1S/C10H6F6N3.C5H8O2.Ir/c11-9(12,13)6-7(10(14,15)16)19-8(18-6)5-3-1-2-4-17-5;1-4(6)3-5(2)7;/h1-4,6-7H;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 574.50 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 20807310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).