2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid

C89H75F6Ir4N5O7-4 — CID 159103362

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid (PubChem CID 159103362) has the molecular formula C89H75F6Ir4N5O7-4 and a molecular weight of 2209.46 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid
• PubChem CID: 159103362
• Molecular Formula: C89H75F6Ir4N5O7-4
• Molecular Weight: 2209.46 g/mol
• Exact Mass: 2211.41
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCc1cc[c-]c(-c2ccc3ccccc3n2)c1.COc1ccc2cc(-c3ccc4ccccc4n3)[c-]cc2c1.Cc1[c-]c(-c2nc3ccccc3cc2C(C)C)ccc1.FC(F)(F)c1[c-]c(-c2ccc3ccccc3n2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C20H14NO.C19H18N.C17H8F6N.C17H14N.C6H5NO2.2C5H8O2.4Ir/c1-22-18-10-8-15-12-17(7-6-16(15)13-18)20-11-9-14-4-2-3-5-19(14)21-20;1-13(2)17-12-15-8-4-5-10-18(15)20-19(17)16-9-6-7-14(3)11-16;18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-6-5-10-3-1-2-4-14(10)24-15;1-2-13-6-5-8-15(12-13)17-11-10-14-7-3-4-9-16(14)18-17;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;4-10,12-13H,1-3H3;1-7,9H;3-7,9-12H,2H2,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: WDCOBAUQFIIPRH-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 185.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2209.46
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid (CID 159103362) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCc1cc[c-]c(-c2ccc3ccccc3n2)c1.COc1ccc2cc(-c3ccc4ccccc4n3)[c-]cc2c1.Cc1[c-]c(-c2nc3ccccc3cc2C(C)C)ccc1.FC(F)(F)c1[c-]c(-c2ccc3ccccc3n2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid?

The InChIKey is WDCOBAUQFIIPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO.C19H18N.C17H8F6N.C17H14N.C6H5NO2.2C5H8O2.4Ir/c1-22-18-10-8-15-12-17(7-6-16(15)13-18)20-11-9-14-4-2-3-5-19(14)21-20;1-13(2)17-12-15-8-4-5-10-18(15)20-19(17)16-9-6-7-14(3)11-16;18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-6-5-10-3-1-2-4-14(10)24-15;1-2-13-6-5-8-15(12-13)17-11-10-14-7-3-4-9-16(14)18-17;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;4-10,12-13H,1-3H3;1-7,9H;3-7,9-12H,2H2,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid has a molecular weight of 2209.46 g/mol, XLogP of 22.85, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-(3-ethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(6-methoxy-3H-naphthalen-3-id-2-yl)quinoline;2-(3-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;pyridine-2-carboxylic acid is sourced from PubChem (CID 159103362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).