6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid

C102H105Ir4N5O10-4 — CID 158113167

IUPAC6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C20H18NO.C11H20O2.C6H5NO2.C5H8O2.4Ir/c4*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;1-8(2)5-10(12)7-11(13)6-9(3)4;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h4*3-7,9,11,13H,10,12H2,1-2H3;7-9,12H,5-6H2,1-4H3;1-4H,(H,8,9);3,6H,1-2H3;;;;/q4*-1;;;;;;;
InChIKeyAGPMBPVOPKBICE-UHFFFAOYSA-N
MW2329.85 g/mol
LogP24.07
Rot. Bonds15

About 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid

6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid (PubChem CID 158113167) has the molecular formula C102H105Ir4N5O10-4 and a molecular weight of 2329.85 g/mol. Its IUPAC name is 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid
PubChem CID158113167
Molecular FormulaC102H105Ir4N5O10-4
Molecular Weight2329.85 g/mol
Exact Mass2331.64
IUPAC Name6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C20H18NO.C11H20O2.C6H5NO2.C5H8O2.4Ir/c4*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;1-8(2)5-10(12)7-11(13)6-9(3)4;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h4*3-7,9,11,13H,10,12H2,1-2H3;7-9,12H,5-6H2,1-4H3;1-4H,(H,8,9);3,6H,1-2H3;;;;/q4*-1;;;;;;;
InChIKeyAGPMBPVOPKBICE-UHFFFAOYSA-N
XLogP24.07
TPSA213.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002329.85
LogP ≤ 524.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid?
The IUPAC name of 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid (CID 158113167) is 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid.
What is the SMILES notation for 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid?
The canonical SMILES for 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid?
The InChIKey is AGPMBPVOPKBICE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H18NO.C11H20O2.C6H5NO2.C5H8O2.4Ir/c4*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;1-8(2)5-10(12)7-11(13)6-9(3)4;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h4*3-7,9,11,13H,10,12H2,1-2H3;7-9,12H,5-6H2,1-4H3;1-4H,(H,8,9);3,6H,1-2H3;;;;/q4*-1;;;;;;;.
What are the key properties of 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid?
6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid has a molecular weight of 2329.85 g/mol, XLogP of 24.07, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);tetrakis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);pyridine-2-carboxylic acid is sourced from PubChem (CID 158113167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).