iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid

C30H24F3IrN6O2- — CID 58621490

About iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid

iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid (PubChem CID 58621490) has the molecular formula C30H24F3IrN6O2- and a molecular weight of 749.77 g/mol. Its IUPAC name is iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid
• PubChem CID: 58621490
• Molecular Formula: C30H24F3IrN6O2-
• Molecular Weight: 749.77 g/mol
• Exact Mass: 750.15
• IUPAC Name: iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(C(CCCCc2cnccn2)(c2[c-]cccc2)c2cccc(-n3cc(C(F)(F)F)cn3)n2)n1.[Ir]
• InChI: InChI=1S/C30H24F3N6O2.Ir/c31-30(32,33)22-18-36-39(20-22)27-14-7-13-26(38-27)29(21-8-2-1-3-9-21,25-12-6-11-24(37-25)28(40)41)15-5-4-10-23-19-34-16-17-35-23;/h1-3,6-8,11-14,16-20H,4-5,10,15H2,(H,40,41);/q-1
• InChIKey: TUDKRSBHEMZWEC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 106.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.77
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid?

The IUPAC name of iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid (CID 58621490) is iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid?

The canonical SMILES for iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(CCCCc2cnccn2)(c2[c-]cccc2)c2cccc(-n3cc(C(F)(F)F)cn3)n2)n1.[Ir].

What is the InChIKey of iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid?

The InChIKey is TUDKRSBHEMZWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N6O2.Ir/c31-30(32,33)22-18-36-39(20-22)27-14-7-13-26(38-27)29(21-8-2-1-3-9-21,25-12-6-11-24(37-25)28(40)41)15-5-4-10-23-19-34-16-17-35-23;/h1-3,6-8,11-14,16-20H,4-5,10,15H2,(H,40,41);/q-1;.

What are the key properties of iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid?

iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid has a molecular weight of 749.77 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;6-[1-phenyl-5-pyrazin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58621490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).