2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium

C21H15F5IrN- — CID 58013086

IUPAC2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium
SMILESCC(C)(c1ccccc1)c1ccnc(-c2[c-]cc(F)c(C(F)(F)F)c2F)c1.[Ir]
InChIInChI=1S/C21H15F5N.Ir/c1-20(2,13-6-4-3-5-7-13)14-10-11-27-17(12-14)15-8-9-16(22)18(19(15)23)21(24,25)26;/h3-7,9-12H,1-2H3;/q-1;
InChIKeyLMGFDLQXOFCFJP-UHFFFAOYSA-N
MW568.57 g/mol
LogP6.17
Rot. Bonds3

About 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium

2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium (PubChem CID 58013086) has the molecular formula C21H15F5IrN- and a molecular weight of 568.57 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium.

Molecular Properties

Compound Name2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium
PubChem CID58013086
Molecular FormulaC21H15F5IrN-
Molecular Weight568.57 g/mol
Exact Mass569.08
IUPAC Name2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium
SMILESCC(C)(c1ccccc1)c1ccnc(-c2[c-]cc(F)c(C(F)(F)F)c2F)c1.[Ir]
InChIInChI=1S/C21H15F5N.Ir/c1-20(2,13-6-4-3-5-7-13)14-10-11-27-17(12-14)15-8-9-16(22)18(19(15)23)21(24,25)26;/h3-7,9-12H,1-2H3;/q-1;
InChIKeyLMGFDLQXOFCFJP-UHFFFAOYSA-N
XLogP6.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium?
The IUPAC name of 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium (CID 58013086) is 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium.
What is the SMILES notation for 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium?
The canonical SMILES for 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium is CC(C)(c1ccccc1)c1ccnc(-c2[c-]cc(F)c(C(F)(F)F)c2F)c1.[Ir].
What is the InChIKey of 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium?
The InChIKey is LMGFDLQXOFCFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N.Ir/c1-20(2,13-6-4-3-5-7-13)14-10-11-27-17(12-14)15-8-9-16(22)18(19(15)23)21(24,25)26;/h3-7,9-12H,1-2H3;/q-1;.
What are the key properties of 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium?
2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium has a molecular weight of 568.57 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]-4-(2-phenylpropan-2-yl)pyridine;iridium is sourced from PubChem (CID 58013086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).