iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid

C43H26F6IrN4O2-2 — CID 170514290

About iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid

iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid (PubChem CID 170514290) has the molecular formula C43H26F6IrN4O2-2 and a molecular weight of 936.91 g/mol. Its IUPAC name is iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid
• PubChem CID: 170514290
• Molecular Formula: C43H26F6IrN4O2-2
• Molecular Weight: 936.91 g/mol
• Exact Mass: 937.16
• IUPAC Name: iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid
• SMILES: FC(F)(F)c1c[c-]c2c(c1)N(c1ccccc1)c1cc(C(F)(F)F)ccc1[C@]2(c1ccccn1)c1cccc(-c2[c-]cccc2)n1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C37H21F6N3.C6H5NO2.Ir/c38-36(39,40)25-17-19-28-31(22-25)46(27-12-5-2-6-13-27)32-23-26(37(41,42)43)18-20-29(32)35(28,33-15-7-8-21-44-33)34-16-9-14-30(45-34)24-10-3-1-4-11-24;8-6(9)5-3-1-2-4-7-5;/h1-10,12-19,21-23H;1-4H,(H,8,9);/q-2;;/t35-;;/m0../s1
• InChIKey: YKWVQTZVSUWPTE-TZDZJGMTSA-N
• XLogP: 10.72
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.91
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid?

The IUPAC name of iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid (CID 170514290) is iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid?

The canonical SMILES for iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid is FC(F)(F)c1c[c-]c2c(c1)N(c1ccccc1)c1cc(C(F)(F)F)ccc1[C@]2(c1ccccn1)c1cccc(-c2[c-]cccc2)n1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid?

The InChIKey is YKWVQTZVSUWPTE-TZDZJGMTSA-N. The full InChI is InChI=1S/C37H21F6N3.C6H5NO2.Ir/c38-36(39,40)25-17-19-28-31(22-25)46(27-12-5-2-6-13-27)32-23-26(37(41,42)43)18-20-29(32)35(28,33-15-7-8-21-44-33)34-16-9-14-30(45-34)24-10-3-1-4-11-24;8-6(9)5-3-1-2-4-7-5;/h1-10,12-19,21-23H;1-4H,(H,8,9);/q-2;;/t35-;;/m0../s1.

What are the key properties of iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid?

iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid has a molecular weight of 936.91 g/mol, XLogP of 10.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;(9R)-10-phenyl-9-(6-phenyl-2-pyridinyl)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-acridin-1-ide;pyridine-2-carboxylic acid is sourced from PubChem (CID 170514290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).