5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C18H21F4IrNO2 — CID 58983170

About 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58983170) has the molecular formula C18H21F4IrNO2 and a molecular weight of 551.58 g/mol. Its IUPAC name is 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

• Compound Name: 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
• PubChem CID: 58983170
• Molecular Formula: C18H21F4IrNO2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 552.11
• IUPAC Name: 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
• SMILES: CC1(C)CCCN=C1c1[c-]c(F)c(F)c(F)c1F.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
• InChI: InChI=1S/C13H12F4N.C5H8O2.Ir/c1-13(2)4-3-5-18-12(13)7-6-8(14)10(16)11(17)9(7)15;1-4(6)3-5(2)7;/h3-5H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-
• InChIKey: UOQRBMWUUFNTCL-LWFKIUJUSA-O
• XLogP: 4.66
• TPSA: 53.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	4.66
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The IUPAC name of 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58983170) is 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

What is the SMILES notation for 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The canonical SMILES for 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is CC1(C)CCCN=C1c1[c-]c(F)c(F)c(F)c1F.[H]/[O+]=C(C)/C=C(/C)O.[Ir].

What is the InChIKey of 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

The InChIKey is UOQRBMWUUFNTCL-LWFKIUJUSA-O. The full InChI is InChI=1S/C13H12F4N.C5H8O2.Ir/c1-13(2)4-3-5-18-12(13)7-6-8(14)10(16)11(17)9(7)15;1-4(6)3-5(2)7;/h3-5H2,1-2H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.

What are the key properties of 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?

5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 551.58 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-6-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)-3,4-dihydro-2H-pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58983170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).