4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride

C108H91ClIr4N8O4-2 — CID 162278841

IUPAC4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride
SMILESC1=C[N-]C(=C2C=CC=C[N-]2)C=C1.C1=C[N-]C(=C2C=CC=C[N-]2)C=C1.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cl.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/3C19H12N.C15H10N.C11H20O2.2C10H8N2.C5H8O2.ClH.4Ir/c3*1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(6)3-5(2)7;;;;;/h3*1-9,11-13H;1-6,8-11H;7,12H,1-6H3;2*1-8H;3,6H,1-2H3;1H;;;;/q4*-1;;2*-2;;;;;2*+3
InChIKeyKQQWBHATCRBIEE-UHFFFAOYSA-N
MW2369.29 g/mol
LogP29.03
Rot. Bonds6

About 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride

4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride (PubChem CID 162278841) has the molecular formula C108H91ClIr4N8O4-2 and a molecular weight of 2369.29 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride
PubChem CID162278841
Molecular FormulaC108H91ClIr4N8O4-2
Molecular Weight2369.29 g/mol
Exact Mass2370.54
IUPAC Name4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride
SMILESC1=C[N-]C(=C2C=CC=C[N-]2)C=C1.C1=C[N-]C(=C2C=CC=C[N-]2)C=C1.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cl.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/3C19H12N.C15H10N.C11H20O2.2C10H8N2.C5H8O2.ClH.4Ir/c3*1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(6)3-5(2)7;;;;;/h3*1-9,11-13H;1-6,8-11H;7,12H,1-6H3;2*1-8H;3,6H,1-2H3;1H;;;;/q4*-1;;2*-2;;;;;2*+3
InChIKeyKQQWBHATCRBIEE-UHFFFAOYSA-N
XLogP29.03
TPSA182.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002369.29
LogP ≤ 529.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride with MolForge

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Related Compounds

10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline
CID 161247551
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol
CID 159957648
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
CID 157230026
tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);7-methyl-1-(4-methylbenzene-6-id-1-yl)phthalazine;2-(1H-naphthalen-1-id-2-yl)pyrazine;2-(2H-naphthalen-2-id-1-yl)pyrimidine;2-phenylquinoxaline
CID 160567585
bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);6-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 161214040
2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463391
6-fluoro-2-(3-methoxybenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 59288877
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159306833

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride?
The IUPAC name of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride (CID 162278841) is 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride?
The canonical SMILES for 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride is C1=C[N-]C(=C2C=CC=C[N-]2)C=C1.C1=C[N-]C(=C2C=CC=C[N-]2)C=C1.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cl.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride?
The InChIKey is KQQWBHATCRBIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H12N.C15H10N.C11H20O2.2C10H8N2.C5H8O2.ClH.4Ir/c3*1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-4(6)3-5(2)7;;;;;/h3*1-9,11-13H;1-6,8-11H;7,12H,1-6H3;2*1-8H;3,6H,1-2H3;1H;;;;/q4*-1;;2*-2;;;;;2*+3.
What are the key properties of 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride?
4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride has a molecular weight of 2369.29 g/mol, XLogP of 29.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;bis(iridium);bis(iridium(3+));tris(2-(3H-naphthalen-3-id-2-yl)quinoline);2-phenylquinoline;bis(2-pyridin-1-id-2-ylidenepyridin-1-ide);hydrochloride is sourced from PubChem (CID 162278841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).