bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol

C113H124Ir4N5O4-5 — CID 162285874

About bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol

bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol (PubChem CID 162285874) has the molecular formula C113H124Ir4N5O4-5 and a molecular weight of 2385.13 g/mol. Its IUPAC name is bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol.

Molecular Properties

• Compound Name: bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol
• PubChem CID: 162285874
• Molecular Formula: C113H124Ir4N5O4-5
• Molecular Weight: 2385.13 g/mol
• Exact Mass: 2386.82
• IUPAC Name: bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol
• SMILES: CC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=C(c1ccccc1)C(C)O.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C21H22N.2C19H18N.C11H8N.C11H14O2.C11H22O2.4Ir/c2*1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;2*1-4-15-6-5-7-19-17(15)8-9-18(20-19)16-11-13(2)10-14(3)12-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h2*5-9,11-12,14H,10H2,1-4H3;2*5-11H,4H2,1-3H3;1-6,8-9H;3-8,12-13H,1-2H3;7-8,12-13H,1-6H3;;;;/q5*-1
• InChIKey: WGMJOOVRYRLETH-UHFFFAOYSA-N
• XLogP: 28.57
• TPSA: 145.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2385.13
LogP ≤ 5	28.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol?

The IUPAC name of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol (CID 162285874) is bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol.

What is the SMILES notation for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol?

The canonical SMILES for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol is CC(C)(C)C(O)=CC(O)C(C)(C)C.CC(O)=C(c1ccccc1)C(C)O.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol?

The InChIKey is WGMJOOVRYRLETH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22N.2C19H18N.C11H8N.C11H14O2.C11H22O2.4Ir/c2*1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;2*1-4-15-6-5-7-19-17(15)8-9-18(20-19)16-11-13(2)10-14(3)12-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h2*5-9,11-12,14H,10H2,1-4H3;2*5-11H,4H2,1-3H3;1-6,8-9H;3-8,12-13H,1-2H3;7-8,12-13H,1-6H3;;;;/q5*-1;;;;;;.

What are the key properties of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol?

bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol has a molecular weight of 2385.13 g/mol, XLogP of 28.57, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol is sourced from PubChem (CID 162285874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).