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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile

C86H69F3Ir4N6O7-4 — CID 157107775

About 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile

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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile (PubChem CID 157107775) has the molecular formula C86H69F3Ir4N6O7-4 and a molecular weight of 2124.39 g/mol. Its IUPAC name is 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile.

Molecular Properties

• Compound Name: 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile
• PubChem CID: 157107775
• Molecular Formula: C86H69F3Ir4N6O7-4
• Molecular Weight: 2124.39 g/mol
• Exact Mass: 2126.37
• IUPAC Name: 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCc1cc[c-]c(-c2ccc3ccccc3n2)c1.COc1ccc2cc(-c3ccc4ccccc4n3)[c-]cc2c1.Cc1cc(-c2ccc3ccccc3n2)[c-]c(C(F)(F)F)c1.N#Cc1c[c-]c(-c2ccc3ccccc3n2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C20H14NO.C17H11F3N.C17H14N.C16H9N2.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;1-11-8-13(10-14(9-11)17(18,19)20)16-7-6-12-4-2-3-5-15(12)21-16;1-2-13-6-5-8-15(12-13)17-11-10-14-7-3-4-9-16(14)18-17;17-11-12-5-7-14(8-6-12)16-10-9-13-3-1-2-4-15(13)18-16;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;2-9H,1H3;3-7,9-12H,2H2,1H3;1-7,9-10H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: PVCCQGNKFVGMOK-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 209.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.39
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile?

The IUPAC name of 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile (CID 157107775) is 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile.

What is the SMILES notation for 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile?

The canonical SMILES for 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCc1cc[c-]c(-c2ccc3ccccc3n2)c1.COc1ccc2cc(-c3ccc4ccccc4n3)[c-]cc2c1.Cc1cc(-c2ccc3ccccc3n2)[c-]c(C(F)(F)F)c1.N#Cc1c[c-]c(-c2ccc3ccccc3n2)cc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile?

The InChIKey is PVCCQGNKFVGMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO.C17H11F3N.C17H14N.C16H9N2.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;1-11-8-13(10-14(9-11)17(18,19)20)16-7-6-12-4-2-3-5-15(12)21-16;1-2-13-6-5-8-15(12-13)17-11-10-14-7-3-4-9-16(14)18-17;17-11-12-5-7-14(8-6-12)16-10-9-13-3-1-2-4-15(13)18-16;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-6,8-13H,1H3;2-9H,1H3;3-7,9-12H,2H2,1H3;1-7,9-10H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile?

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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile has a molecular weight of 2124.39 g/mol, XLogP of 20.58, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid;4-quinolin-2-ylbenzene-5-ide-1-carbonitrile is sourced from PubChem (CID 157107775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).