4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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

C33H28F7IrN8-3 — CID 58567840

About 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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

4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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 (PubChem CID 58567840) has the molecular formula C33H28F7IrN8-3 and a molecular weight of 861.85 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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
• PubChem CID: 58567840
• Molecular Formula: C33H28F7IrN8-3
• Molecular Weight: 861.85 g/mol
• Exact Mass: 862.20
• IUPAC Name: 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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
• SMILES: CC(C)(C)c1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir]
• InChI: InChI=1S/C12H12F3N4.C11H9F2N2.C10H7F2N2.Ir/c1-11(2,3)7-4-5-16-8(6-7)9-17-10(19-18-9)12(13,14)15;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;/h4-6H,1-3H3;2,4-7H,1,8H2;1,3-6H,7H2;/q3*-1
• InChIKey: MVJHFPKRDYHNQU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 79.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.85
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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?

The IUPAC name of 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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 (CID 58567840) is 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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.

What is the SMILES notation for 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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?

The canonical SMILES for 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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 is CC(C)(C)c1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Fc1c[c-]c(Cn2cccn2)c(F)c1.[CH2-][n+]1cccn1Cc1[c-]cc(F)cc1F.[Ir].

What is the InChIKey of 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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?

The InChIKey is MVJHFPKRDYHNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N4.C11H9F2N2.C10H7F2N2.Ir/c1-11(2,3)7-4-5-16-8(6-7)9-17-10(19-18-9)12(13,14)15;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;/h4-6H,1-3H3;2,4-7H,1,8H2;1,3-6H,7H2;/q3*-1;.

What are the key properties of 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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?

4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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 has a molecular weight of 861.85 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-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 is sourced from PubChem (CID 58567840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).