2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium

C27H21F6IrN3-2 — CID 140591511

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium (PubChem CID 140591511) has the molecular formula C27H21F6IrN3-2 and a molecular weight of 693.69 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium
• PubChem CID: 140591511
• Molecular Formula: C27H21F6IrN3-2
• Molecular Weight: 693.69 g/mol
• Exact Mass: 694.13
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium
• SMILES: CCCCCc1cnc(-c2[c-]cc(F)c(C(F)(F)F)c2)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C16H15F4N2.C11H6F2N.Ir/c1-2-3-4-5-11-9-21-15(22-10-11)12-6-7-14(17)13(8-12)16(18,19)20;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h7-10H,2-5H2,1H3;1-4,6-7H;/q2*-1
• InChIKey: SCQOTXOPDCXHCF-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.69
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium (CID 140591511) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium is CCCCCc1cnc(-c2[c-]cc(F)c(C(F)(F)F)c2)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium?

The InChIKey is SCQOTXOPDCXHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N2.C11H6F2N.Ir/c1-2-3-4-5-11-9-21-15(22-10-11)12-6-7-14(17)13(8-12)16(18,19)20;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h7-10H,2-5H2,1H3;1-4,6-7H;/q2*-1;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium has a molecular weight of 693.69 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-5-pentylpyrimidine;iridium is sourced from PubChem (CID 140591511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).