[6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)

C136H105FIr4N7O4-7 — CID 162057448

About [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)

[6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline) (PubChem CID 162057448) has the molecular formula C136H105FIr4N7O4-7 and a molecular weight of 2689.25 g/mol. Its IUPAC name is [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline).

Molecular Properties

• Compound Name: [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)
• PubChem CID: 162057448
• Molecular Formula: C136H105FIr4N7O4-7
• Molecular Weight: 2689.25 g/mol
• Exact Mass: 2690.68
• IUPAC Name: [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)
• SMILES: CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2ccc(C(=O)c3ccccc3)cn2)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2cc(-c3ccc(F)cc3)c3ccccc3n2)cc1.Cc1c[c-]c(-c2cc(-c3ccccc3)c3ccccc3n2)cc1.O=C(c1ccccc1)c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
• InChI: InChI=1S/C22H15FN.C22H20NO.C22H16N.C18H12NO.C17H14N.2C15H10N.C5H8O2.4Ir/c1-15-6-8-17(9-7-15)22-14-20(16-10-12-18(23)13-11-16)19-4-2-3-5-21(19)24-22;1-22(2,3)19-12-9-16(10-13-19)20-14-11-18(15-23-20)21(24)17-7-5-4-6-8-17;1-16-11-13-18(14-12-16)22-15-20(17-7-3-2-4-8-17)19-9-5-6-10-21(19)23-22;20-18(15-9-5-2-6-10-15)16-11-12-17(19-13-16)14-7-3-1-4-8-14;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-4(6)3-5(2)7;;;;/h2-8,10-14H,1H3;4-9,11-15H,1-3H3;2-13,15H,1H3;1-7,9-13H;3-10H,1-2H3;2*1-6,8-11H;3,6H,1-2H3;;;;/q7*-1
• InChIKey: MZNLTCGFLZOJPH-UHFFFAOYSA-N
• XLogP: 33.10
• TPSA: 161.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2689.25
LogP ≤ 5	33.10
H-Bond Donors ≤ 5	1
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 [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)?

The IUPAC name of [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline) (CID 162057448) is [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline).

What is the SMILES notation for [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)?

The canonical SMILES for [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline) is CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2ccc(C(=O)c3ccccc3)cn2)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2cc(-c3ccc(F)cc3)c3ccccc3n2)cc1.Cc1c[c-]c(-c2cc(-c3ccccc3)c3ccccc3n2)cc1.O=C(c1ccccc1)c1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.

What is the InChIKey of [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)?

The InChIKey is MZNLTCGFLZOJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN.C22H20NO.C22H16N.C18H12NO.C17H14N.2C15H10N.C5H8O2.4Ir/c1-15-6-8-17(9-7-15)22-14-20(16-10-12-18(23)13-11-16)19-4-2-3-5-21(19)24-22;1-22(2,3)19-12-9-16(10-13-19)20-14-11-18(15-23-20)21(24)17-7-5-4-6-8-17;1-16-11-13-18(14-12-16)22-15-20(17-7-3-2-4-8-17)19-9-5-6-10-21(19)23-22;20-18(15-9-5-2-6-10-15)16-11-12-17(19-13-16)14-7-3-1-4-8-14;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-4(6)3-5(2)7;;;;/h2-8,10-14H,1H3;4-9,11-15H,1-3H3;2-13,15H,1H3;1-7,9-13H;3-10H,1-2H3;2*1-6,8-11H;3,6H,1-2H3;;;;/q7*-1;;;;;.

What are the key properties of [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)?

[6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline) has a molecular weight of 2689.25 g/mol, XLogP of 33.10, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline) is sourced from PubChem (CID 162057448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).