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;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid

C89H78F3Ir4N5O7-4 — CID 159670999

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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid

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;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid (PubChem CID 159670999) has the molecular formula C89H78F3Ir4N5O7-4 and a molecular weight of 2155.49 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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid.

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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid
• PubChem CID: 159670999
• Molecular Formula: C89H78F3Ir4N5O7-4
• Molecular Weight: 2155.49 g/mol
• Exact Mass: 2157.44
• 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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;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.Cc1cc(-c2ccc3ccccc3n2)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C20H14NO.C19H18N.C17H11F3N.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;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;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;2-9H,1H3;3-7,9-12H,2H2,1H3;1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: LKLXJHWVKGIYAF-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 185.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2155.49
LogP ≤ 5	22.14
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-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;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid?

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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid (CID 159670999) 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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid.

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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid?

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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;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.Cc1cc(-c2ccc3ccccc3n2)[c-]c(C(F)(F)F)c1.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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid?

The InChIKey is LKLXJHWVKGIYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO.C19H18N.C17H11F3N.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;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;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;2-9H,1H3;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-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;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid?

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;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid has a molecular weight of 2155.49 g/mol, XLogP of 22.14, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-methylbenzene-2-id-1-yl)-3-propan-2-ylquinoline;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]quinoline;pyridine-2-carboxylic acid is sourced from PubChem (CID 159670999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).