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

C31H25F3IrN5O2- — CID 58620987

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

iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid (PubChem CID 58620987) has the molecular formula C31H25F3IrN5O2- and a molecular weight of 748.79 g/mol. Its IUPAC name is iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid
• PubChem CID: 58620987
• Molecular Formula: C31H25F3IrN5O2-
• Molecular Weight: 748.79 g/mol
• Exact Mass: 749.16
• IUPAC Name: iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(C(CCCCc2[c-]cccc2)(c2ccccn2)c2cccc(-n3cc(C(F)(F)F)cn3)n2)n1.[Ir]
• InChI: InChI=1S/C31H25F3N5O2.Ir/c32-31(33,34)23-20-36-39(21-23)28-17-9-16-27(38-28)30(25-14-5-7-19-35-25,26-15-8-13-24(37-26)29(40)41)18-6-4-12-22-10-2-1-3-11-22;/h1-3,5,7-10,13-17,19-21H,4,6,12,18H2,(H,40,41);/q-1
• InChIKey: AOJGIAOMSOFNNA-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 93.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid (CID 58620987) is iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid.

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

The canonical SMILES for iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(CCCCc2[c-]cccc2)(c2ccccn2)c2cccc(-n3cc(C(F)(F)F)cn3)n2)n1.[Ir].

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

The InChIKey is AOJGIAOMSOFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N5O2.Ir/c32-31(33,34)23-20-36-39(21-23)28-17-9-16-27(38-28)30(25-14-5-7-19-35-25,26-15-8-13-24(37-26)29(40)41)18-6-4-12-22-10-2-1-3-11-22;/h1-3,5,7-10,13-17,19-21H,4,6,12,18H2,(H,40,41);/q-1;.

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

iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid has a molecular weight of 748.79 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;6-[5-phenyl-1-pyridin-2-yl-1-[6-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pentyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 58620987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).