bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid

C56H31F12IrN5O2-2 — CID 59546729

About bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid

bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid (PubChem CID 59546729) has the molecular formula C56H31F12IrN5O2-2 and a molecular weight of 1226.09 g/mol. Its IUPAC name is bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid
• PubChem CID: 59546729
• Molecular Formula: C56H31F12IrN5O2-2
• Molecular Weight: 1226.09 g/mol
• Exact Mass: 1226.19
• IUPAC Name: bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid
• SMILES: FC(F)(F)c1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(C(F)(F)F)c1.FC(F)(F)c1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/2C25H13F6N2.C6H5NO2.Ir/c2*26-24(27,28)15-9-10-19(20(13-15)25(29,30)31)21-14-16(11-12-32-21)33-22-7-3-1-5-17(22)18-6-2-4-8-23(18)33;8-6(9)5-3-1-2-4-7-5;/h2*1-9,11-14H;1-4H,(H,8,9);/q2*-1
• InChIKey: ARVKONLOYRVVFO-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1226.09
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid?

The IUPAC name of bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid (CID 59546729) is bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid?

The canonical SMILES for bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid is FC(F)(F)c1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(C(F)(F)F)c1.FC(F)(F)c1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid?

The InChIKey is ARVKONLOYRVVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H13F6N2.C6H5NO2.Ir/c2*26-24(27,28)15-9-10-19(20(13-15)25(29,30)31)21-14-16(11-12-32-21)33-22-7-3-1-5-17(22)18-6-2-4-8-23(18)33;8-6(9)5-3-1-2-4-7-5;/h2*1-9,11-14H;1-4H,(H,8,9);/q2*-1;;.

What are the key properties of bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid?

bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid has a molecular weight of 1226.09 g/mol, XLogP of 16.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-[2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59546729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).