bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)

C88H104Ir3N3O8-3 — CID 157265217

About bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)

bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide) (PubChem CID 157265217) has the molecular formula C88H104Ir3N3O8-3 and a molecular weight of 1908.46 g/mol. Its IUPAC name is bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide).

Molecular Properties

• Compound Name: bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)
• PubChem CID: 157265217
• Molecular Formula: C88H104Ir3N3O8-3
• Molecular Weight: 1908.46 g/mol
• Exact Mass: 1909.67
• IUPAC Name: bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)
• SMILES: CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)Cc1cccc2nc3c(cc12)CCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H20N.2C20H18NO.2C11H20O2.C5H8O2.3Ir/c1-14(2)12-16-7-5-9-20-19(16)13-17-11-10-15-6-3-4-8-18(15)21(17)22-20;2*1-13(2)10-14-7-5-9-18-17(14)11-19-20(21-18)16-8-4-3-6-15(16)12-22-19;2*1-8(2)5-10(12)7-11(13)6-9(3)4;1-4(6)3-5(2)7;;;/h3-7,9,13-14H,10-12H2,1-2H3;2*3-7,9,11,13H,10,12H2,1-2H3;2*7-9,12H,5-6H2,1-4H3;3,6H,1-2H3;;;/q3*-1
• InChIKey: DGYAYUCBLUHGHZ-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 169.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1908.46
LogP ≤ 5	21.79
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 bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)?

The IUPAC name of bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide) (CID 157265217) is bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide).

What is the SMILES notation for bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)?

The canonical SMILES for bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide) is CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)Cc1cccc2nc3c(cc12)CCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.[Ir].[Ir].[Ir].

What is the InChIKey of bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)?

The InChIKey is DGYAYUCBLUHGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.2C20H18NO.2C11H20O2.C5H8O2.3Ir/c1-14(2)12-16-7-5-9-20-19(16)13-17-11-10-15-6-3-4-8-18(15)21(17)22-20;2*1-13(2)10-14-7-5-9-18-17(14)11-19-20(21-18)16-8-4-3-6-15(16)12-22-19;2*1-8(2)5-10(12)7-11(13)6-9(3)4;1-4(6)3-5(2)7;;;/h3-7,9,13-14H,10-12H2,1-2H3;2*3-7,9,11,13H,10,12H2,1-2H3;2*7-9,12H,5-6H2,1-4H3;3,6H,1-2H3;;;/q3*-1;;;;;;.

What are the key properties of bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)?

bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide) has a molecular weight of 1908.46 g/mol, XLogP of 21.79, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide) is sourced from PubChem (CID 157265217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).