1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine

C32H24F7IrN6-3 — CID 58567844

IUPAC1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
SMILESCc1cc(C(F)(F)F)[n-]c1-c1ccccn1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir]
InChIInChI=1S/C11H8F3N2.C11H9F2N2.C10H7F2N2.Ir/c1-7-6-9(11(12,13)14)16-10(7)8-4-2-3-5-15-8;1-14-5-2-6-15(14)8-9-3-4-10(12)7-11(9)13;11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;/h2-6H,1H3;2,4-7H,1,8H2;1,3-6H,7H2;/q3*-1;
InChIKeyYLKSRCTZZCNQTC-UHFFFAOYSA-N
MW817.79 g/mol
LogP6.58
Rot. Bonds5

About 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine

1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine (PubChem CID 58567844) has the molecular formula C32H24F7IrN6-3 and a molecular weight of 817.79 g/mol. Its IUPAC name is 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine.

Molecular Properties

Compound Name1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
PubChem CID58567844
Molecular FormulaC32H24F7IrN6-3
Molecular Weight817.79 g/mol
Exact Mass818.16
IUPAC Name1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
SMILESCc1cc(C(F)(F)F)[n-]c1-c1ccccn1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir]
InChIInChI=1S/C11H8F3N2.C11H9F2N2.C10H7F2N2.Ir/c1-7-6-9(11(12,13)14)16-10(7)8-4-2-3-5-15-8;1-14-5-2-6-15(14)8-9-3-4-10(12)7-11(9)13;11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;/h2-6H,1H3;2,4-7H,1,8H2;1,3-6H,7H2;/q3*-1;
InChIKeyYLKSRCTZZCNQTC-UHFFFAOYSA-N
XLogP6.58
TPSA53.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.79
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine?
The IUPAC name of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine (CID 58567844) is 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine.
What is the SMILES notation for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine?
The canonical SMILES for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine is Cc1cc(C(F)(F)F)[n-]c1-c1ccccn1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir].
What is the InChIKey of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine?
The InChIKey is YLKSRCTZZCNQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N2.C11H9F2N2.C10H7F2N2.Ir/c1-7-6-9(11(12,13)14)16-10(7)8-4-2-3-5-15-8;1-14-5-2-6-15(14)8-9-3-4-10(12)7-11(9)13;11-9-3-2-8(10(12)6-9)7-14-5-1-4-13-14;/h2-6H,1H3;2,4-7H,1,8H2;1,3-6H,7H2;/q3*-1;.
What are the key properties of 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine?
1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine has a molecular weight of 817.79 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorobenzene-6-id-1-yl)methyl]-2-methanidylpyrazol-2-ium;1-[(2,4-difluorobenzene-6-id-1-yl)methyl]pyrazole;iridium;2-[3-methyl-5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine is sourced from PubChem (CID 58567844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).