2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C15H13F6IrNO2 — CID 59005789

About 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 59005789) has the molecular formula C15H13F6IrNO2 and a molecular weight of 545.48 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

• Compound Name: 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
• PubChem CID: 59005789
• Molecular Formula: C15H13F6IrNO2
• Molecular Weight: 545.48 g/mol
• Exact Mass: 546.05
• IUPAC Name: 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
• SMILES: FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
• InChI: InChI=1S/C10H4F6N.C5H8O2.Ir/c11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-
• InChIKey: RVPKDBZCBUDZIM-LWFKIUJUSA-O
• XLogP: 4.20
• TPSA: 54.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The IUPAC name of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 59005789) is 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

What is the SMILES notation for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The canonical SMILES for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is FC1(F)[C-]=C(c2ccccn2)C(F)(F)C1(F)F.[H]/[O+]=C(C)/C=C(/C)O.[Ir].

What is the InChIKey of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The InChIKey is RVPKDBZCBUDZIM-LWFKIUJUSA-O. The full InChI is InChI=1S/C10H4F6N.C5H8O2.Ir/c11-8(12)5-6(7-3-1-2-4-17-7)9(13,14)10(8,15)16;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.

What are the key properties of 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 545.48 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3,4,4,5,5-hexafluorocyclopenten-1-yl)pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 59005789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).