(Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium

C32H39F4IrN2O2- — CID 153484576

IUPAC(Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
SMILESCCC(CC)/C(O)=C/C(=O)C(C)C.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1F.[Ir]
InChIInChI=1S/C21H19F4N2.C11H20O2.Ir/c1-12-7-15(8-13(2)18(12)22)19-16-6-5-14(9-17(16)26-11-27-19)10-20(3,4)21(23,24)25;1-5-9(6-2)11(13)7-10(12)8(3)4;/h5-7,9,11H,10H2,1-4H3;7-9,13H,5-6H2,1-4H3;/q-1;;/b;11-7-;
InChIKeyVEJDABXBKQIHEI-HUZFCYHXSA-N
MW751.88 g/mol
LogP9.07
Rot. Bonds8

About (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium

(Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium (PubChem CID 153484576) has the molecular formula C32H39F4IrN2O2- and a molecular weight of 751.88 g/mol. Its IUPAC name is (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium.

Molecular Properties

Compound Name(Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
PubChem CID153484576
Molecular FormulaC32H39F4IrN2O2-
Molecular Weight751.88 g/mol
Exact Mass752.26
IUPAC Name(Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
SMILESCCC(CC)/C(O)=C/C(=O)C(C)C.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1F.[Ir]
InChIInChI=1S/C21H19F4N2.C11H20O2.Ir/c1-12-7-15(8-13(2)18(12)22)19-16-6-5-14(9-17(16)26-11-27-19)10-20(3,4)21(23,24)25;1-5-9(6-2)11(13)7-10(12)8(3)4;/h5-7,9,11H,10H2,1-4H3;7-9,13H,5-6H2,1-4H3;/q-1;;/b;11-7-;
InChIKeyVEJDABXBKQIHEI-HUZFCYHXSA-N
XLogP9.07
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.88
LogP ≤ 59.07
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'}

Analyze (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium with MolForge

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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-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
CID 153428524
CID 153466597
CID 153466597
4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484534
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484611
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium
CID 153484628
4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760243
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760261
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760277
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760294
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760312
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665461
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665480

Frequently Asked Questions

What is the IUPAC name of (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium?
The IUPAC name of (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium (CID 153484576) is (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium.
What is the SMILES notation for (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium?
The canonical SMILES for (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium is CCC(CC)/C(O)=C/C(=O)C(C)C.Cc1[c-]c(-c2ncnc3cc(CC(C)(C)C(F)(F)F)ccc23)cc(C)c1F.[Ir].
What is the InChIKey of (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium?
The InChIKey is VEJDABXBKQIHEI-HUZFCYHXSA-N. The full InChI is InChI=1S/C21H19F4N2.C11H20O2.Ir/c1-12-7-15(8-13(2)18(12)22)19-16-6-5-14(9-17(16)26-11-27-19)10-20(3,4)21(23,24)25;1-5-9(6-2)11(13)7-10(12)8(3)4;/h5-7,9,11H,10H2,1-4H3;7-9,13H,5-6H2,1-4H3;/q-1;;/b;11-7-;.
What are the key properties of (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium?
(Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium has a molecular weight of 751.88 g/mol, XLogP of 9.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-ethyl-5-hydroxy-2-methyloct-4-en-3-one;4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazoline;iridium is sourced from PubChem (CID 153484576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).