bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine

C38H16F20IrN4+ — CID 162394378

About bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine

bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine (PubChem CID 162394378) has the molecular formula C38H16F20IrN4+ and a molecular weight of 1100.75 g/mol. Its IUPAC name is bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine.

Molecular Properties

• Compound Name: bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine
• PubChem CID: 162394378
• Molecular Formula: C38H16F20IrN4+
• Molecular Weight: 1100.75 g/mol
• Exact Mass: 1101.07
• IUPAC Name: bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine
• SMILES: FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.[Ir+3]
• InChI: InChI=1S/2C13H5F7N.C12H6F6N2.Ir/c2*14-10-5-7(12(15,16)17)1-3-9(10)11-4-2-8(6-21-11)13(18,19)20;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;/h2*1-2,4-6H;1-6H;/q2*-1;;+3
• InChIKey: AKXLJDZBEJYDGY-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.75
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine (CID 162394378) is bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine.

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

The canonical SMILES for bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine is FC(F)(F)c1ccnc(-c2cc(C(F)(F)F)ccn2)c1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.Fc1cc(C(F)(F)F)c[c-]c1-c1ccc(C(F)(F)F)cn1.[Ir+3].

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

The InChIKey is AKXLJDZBEJYDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H5F7N.C12H6F6N2.Ir/c2*14-10-5-7(12(15,16)17)1-3-9(10)11-4-2-8(6-21-11)13(18,19)20;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;/h2*1-2,4-6H;1-6H;/q2*-1;;+3.

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

bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine has a molecular weight of 1100.75 g/mol, XLogP of 13.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-fluoro-4-(trifluoromethyl)benzene-6-id-1-yl]-5-(trifluoromethyl)pyridine);iridium(3+);4-(trifluoromethyl)-2-[4-(trifluoromethyl)-2-pyridinyl]pyridine is sourced from PubChem (CID 162394378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).