6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)

C91H114Ir3N3O6-3 — CID 159827105

About 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)

6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium) (PubChem CID 159827105) has the molecular formula C91H114Ir3N3O6-3 and a molecular weight of 1922.58 g/mol. Its IUPAC name is 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium).

Molecular Properties

• Compound Name: 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)
• PubChem CID: 159827105
• Molecular Formula: C91H114Ir3N3O6-3
• Molecular Weight: 1922.58 g/mol
• Exact Mass: 1923.76
• IUPAC Name: 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)
• SMILES: CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(C(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(C(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(C4CCCC4)ccc3n2)cc(C)c1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C22H22N.2C20H20N.C13H24O2.C11H20O2.C5H8O2.3Ir/c1-15-11-16(2)13-20(12-15)22-10-8-19-14-18(7-9-21(19)23-22)17-5-3-4-6-17;2*1-13(2)17-6-5-7-20-18(17)8-9-19(21-20)16-11-14(3)10-15(4)12-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-8(2)5-10(12)7-11(13)6-9(3)4;1-4(6)3-5(2)7;;;/h7-12,14,17H,3-6H2,1-2H3;2*5-11,13H,1-4H3;9-11,14H,5-8H2,1-4H3;7-9,12H,5-6H2,1-4H3;3,6H,1-2H3;;;/q3*-1
• InChIKey: IPPJFWKLXNTHOJ-UHFFFAOYSA-N
• XLogP: 24.85
• TPSA: 150.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1922.58
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)?

The IUPAC name of 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium) (CID 159827105) is 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium).

What is the SMILES notation for 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)?

The canonical SMILES for 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium) is CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ccc3c(C(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3c(C(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(C4CCCC4)ccc3n2)cc(C)c1.[Ir].[Ir].[Ir].

What is the InChIKey of 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)?

The InChIKey is IPPJFWKLXNTHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N.2C20H20N.C13H24O2.C11H20O2.C5H8O2.3Ir/c1-15-11-16(2)13-20(12-15)22-10-8-19-14-18(7-9-21(19)23-22)17-5-3-4-6-17;2*1-13(2)17-6-5-7-20-18(17)8-9-19(21-20)16-11-14(3)10-15(4)12-16;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-8(2)5-10(12)7-11(13)6-9(3)4;1-4(6)3-5(2)7;;;/h7-12,14,17H,3-6H2,1-2H3;2*5-11,13H,1-4H3;9-11,14H,5-8H2,1-4H3;7-9,12H,5-6H2,1-4H3;3,6H,1-2H3;;;/q3*-1;;;;;;.

What are the key properties of 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)?

6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium) has a molecular weight of 1922.58 g/mol, XLogP of 24.85, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium) is sourced from PubChem (CID 159827105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).