4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)

C105H86FIr4N7O8-4 — CID 160771146

About 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)

4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid) (PubChem CID 160771146) has the molecular formula C105H86FIr4N7O8-4 and a molecular weight of 2361.75 g/mol. Its IUPAC name is 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)
• PubChem CID: 160771146
• Molecular Formula: C105H86FIr4N7O8-4
• Molecular Weight: 2361.75 g/mol
• Exact Mass: 2363.51
• IUPAC Name: 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)nc2ccccc2c1F.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncc2ccccc12.Cc1cc2ccccc2nc1-c1[c-]ccc(-c2ccccn2)c1.Cc1cccnc1-c1[c-]ccc(-c2ccccc2)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C22H15FN.C22H16N.C21H15N2.C18H14N.2C6H5NO2.2C5H8O2.4Ir/c1-15-21(23)19-12-5-6-13-20(19)24-22(15)18-11-7-10-17(14-18)16-8-3-2-4-9-16;1-16-21-13-6-5-10-20(21)15-23-22(16)19-12-7-11-18(14-19)17-8-3-2-4-9-17;1-15-13-16-7-2-3-11-20(16)23-21(15)18-9-6-8-17(14-18)19-10-4-5-12-22-19;1-14-7-6-12-19-18(14)17-11-5-10-16(13-17)15-8-3-2-4-9-15;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-10,12-14H,1H3;2-11,13-15H,1H3;2-8,10-14H,1H3;2-10,12-13H,1H3;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: OZWPDUDXSMKXHI-UHFFFAOYSA-N
• XLogP: 24.71
• TPSA: 239.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2361.75
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)?

The IUPAC name of 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid) (CID 160771146) is 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid).

What is the SMILES notation for 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)?

The canonical SMILES for 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)nc2ccccc2c1F.Cc1c(-c2[c-]ccc(-c3ccccc3)c2)ncc2ccccc12.Cc1cc2ccccc2nc1-c1[c-]ccc(-c2ccccn2)c1.Cc1cccnc1-c1[c-]ccc(-c2ccccc2)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)?

The InChIKey is OZWPDUDXSMKXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN.C22H16N.C21H15N2.C18H14N.2C6H5NO2.2C5H8O2.4Ir/c1-15-21(23)19-12-5-6-13-20(19)24-22(15)18-11-7-10-17(14-18)16-8-3-2-4-9-16;1-16-21-13-6-5-10-20(21)15-23-22(16)19-12-7-11-18(14-19)17-8-3-2-4-9-17;1-15-13-16-7-2-3-11-20(16)23-21(15)18-9-6-8-17(14-18)19-10-4-5-12-22-19;1-14-7-6-12-19-18(14)17-11-5-10-16(13-17)15-8-3-2-4-9-15;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;/h2-10,12-14H,1H3;2-11,13-15H,1H3;2-8,10-14H,1H3;2-10,12-13H,1H3;2*1-4H,(H,8,9);2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid)?

4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid) has a molecular weight of 2361.75 g/mol, XLogP of 24.71, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-3-(3-phenylbenzene-6-id-1-yl)isoquinoline;3-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-(3-pyridin-2-ylbenzene-6-id-1-yl)quinoline;bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 160771146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).