iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid

C37H21F6IrN3O3-2 — CID 170514296

About iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid

iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid (PubChem CID 170514296) has the molecular formula C37H21F6IrN3O3-2 and a molecular weight of 861.80 g/mol. Its IUPAC name is iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid
• PubChem CID: 170514296
• Molecular Formula: C37H21F6IrN3O3-2
• Molecular Weight: 861.80 g/mol
• Exact Mass: 862.11
• IUPAC Name: iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid
• SMILES: FC(F)(F)c1c[c-]c2c(c1)Oc1cc(C(F)(F)F)ccc1[C@]2(c1ccccn1)c1cccc(-c2[c-]cccc2)n1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C31H16F6N2O.C6H5NO2.Ir/c32-30(33,34)20-12-14-22-25(17-20)40-26-18-21(31(35,36)37)13-15-23(26)29(22,27-10-4-5-16-38-27)28-11-6-9-24(39-28)19-7-2-1-3-8-19;8-6(9)5-3-1-2-4-7-5;/h1-7,9-14,16-18H;1-4H,(H,8,9);/q-2;;/t29-;;/m0../s1
• InChIKey: BUNDPGQVBGZPTE-UJXPALLWSA-N
• XLogP: 9.05
• TPSA: 85.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.80
LogP ≤ 5	9.05
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;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid?

The IUPAC name of iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid (CID 170514296) is iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid?

The canonical SMILES for iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid is FC(F)(F)c1c[c-]c2c(c1)Oc1cc(C(F)(F)F)ccc1[C@]2(c1ccccn1)c1cccc(-c2[c-]cccc2)n1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid?

The InChIKey is BUNDPGQVBGZPTE-UJXPALLWSA-N. The full InChI is InChI=1S/C31H16F6N2O.C6H5NO2.Ir/c32-30(33,34)20-12-14-22-25(17-20)40-26-18-21(31(35,36)37)13-15-23(26)29(22,27-10-4-5-16-38-27)28-11-6-9-24(39-28)19-7-2-1-3-8-19;8-6(9)5-3-1-2-4-7-5;/h1-7,9-14,16-18H;1-4H,(H,8,9);/q-2;;/t29-;;/m0../s1.

What are the key properties of iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid?

iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid has a molecular weight of 861.80 g/mol, XLogP of 9.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-3,6-bis(trifluoromethyl)-1H-xanthen-1-id-9-yl]pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 170514296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).