(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine

C51H51FIrN2O2-2 — CID 155620580

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C21H15FN.C17H12N.C13H24O2.Ir/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11H,1-2H3;1-11,13H;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyHVURIPORBHOUEY-QPQRVQKTSA-N
MW935.20 g/mol
LogP13.69
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 155620580) has the molecular formula C51H51FIrN2O2-2 and a molecular weight of 935.20 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine
PubChem CID155620580
Molecular FormulaC51H51FIrN2O2-2
Molecular Weight935.20 g/mol
Exact Mass935.36
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C21H15FN.C17H12N.C13H24O2.Ir/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11H,1-2H3;1-11,13H;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;
InChIKeyHVURIPORBHOUEY-QPQRVQKTSA-N
XLogP13.69
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.20
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium
CID 169078275
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluoro-7-phenyl-[1]benzoselenolo[2,3-c]pyridine;iridium
CID 168736858
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
CID 164705043
tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);1-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;3-ethyl-6-hydroxy-9-methyl-7-(2-methylpropyl)dec-5-en-4-one;7-fluoro-4-(3,4,5-trimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;1-phenyl-6-propan-2-ylisoquinoline
CID 161480014
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-f]isoquinoline;iridium
CID 156665193
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)pyridine;iridium
CID 165383681
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-tetraphenylen-2-ylpyridine;iridium
CID 164939590
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620579

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine (CID 155620580) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(F)cccc23)cc(C)c1.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is HVURIPORBHOUEY-QPQRVQKTSA-N. The full InChI is InChI=1S/C21H15FN.C17H12N.C13H24O2.Ir/c1-13-10-14(2)12-15(11-13)21-19-7-6-18-16(4-3-5-20(18)22)17(19)8-9-23-21;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11H,1-2H3;1-11,13H;9-11,14H,5-8H2,1-4H3;/q2*-1;;/b;;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 935.20 g/mol, XLogP of 13.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 155620580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).