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

C27H29F4IrN2O2- — CID 153484534

IUPAC4-(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
SMILESCC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1[c-]c(-c2ncnc3cc(CC(C)C)ccc23)cc(C)c1F.[Ir]
InChIInChI=1S/C20H20FN2.C7H9F3O2.Ir/c1-12(2)7-15-5-6-17-18(10-15)22-11-23-20(17)16-8-13(3)19(21)14(4)9-16;1-4(2)5(11)3-6(12)7(8,9)10;/h5-6,8,10-12H,7H2,1-4H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;
InChIKeyJCWKNSINSCLITI-BIADBTJSSA-N
MW681.75 g/mol
LogP7.26
Rot. Bonds5

About 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

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 (PubChem CID 153484534) has the molecular formula C27H29F4IrN2O2- and a molecular weight of 681.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID153484534
Molecular FormulaC27H29F4IrN2O2-
Molecular Weight681.75 g/mol
Exact Mass682.18
IUPAC Name4-(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
SMILESCC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1[c-]c(-c2ncnc3cc(CC(C)C)ccc23)cc(C)c1F.[Ir]
InChIInChI=1S/C20H20FN2.C7H9F3O2.Ir/c1-12(2)7-15-5-6-17-18(10-15)22-11-23-20(17)16-8-13(3)19(21)14(4)9-16;1-4(2)5(11)3-6(12)7(8,9)10;/h5-6,8,10-12H,7H2,1-4H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;
InChIKeyJCWKNSINSCLITI-BIADBTJSSA-N
XLogP7.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 57.26
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'}

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Related Compounds

4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 157364437
tris(3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2,6-dimethyl-8-[5-(2-methylpropyl)quinolin-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[5-(2,2-dimethylpropyl)quinolin-2-yl]-2,6-dimethyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;pentakis(iridium)
CID 158663602
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium
CID 153484544
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692902
4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153428557
7-cyclopentyl-4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazoline;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);7-(2-methylpropyl)-4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazoline;trimethyl-[4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazolin-7-yl]silane
CID 162249942
tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinazoline;2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylquinazoline;tetrakis(iridium)
CID 159305213
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-7-ethyl-6-hydroxy-3-methylnon-5-en-4-one;iridium
CID 153438254
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
CID 176812340
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzoselenolo[2,3-c]pyridine;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 167427610
7-cyclopentyl-4-(3H-dibenzothiophen-3-id-4-yl)quinazoline;4-(3H-dibenzothiophen-3-id-4-yl)-7-(2-methylpropyl)quinazoline;[4-(3H-dibenzothiophen-3-id-4-yl)quinazolin-7-yl]-trimethylgermane;[4-(3H-dibenzothiophen-3-id-4-yl)quinazolin-7-yl]-trimethylsilane;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)
CID 159836131
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium
CID 177119847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)/C=C(\O)C(F)(F)F.Cc1[c-]c(-c2ncnc3cc(CC(C)C)ccc23)cc(C)c1F.[Ir].
What is the InChIKey of 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?
The InChIKey is JCWKNSINSCLITI-BIADBTJSSA-N. The full InChI is InChI=1S/C20H20FN2.C7H9F3O2.Ir/c1-12(2)7-15-5-6-17-18(10-15)22-11-23-20(17)16-8-13(3)19(21)14(4)9-16;1-4(2)5(11)3-6(12)7(8,9)10;/h5-6,8,10-12H,7H2,1-4H3;3-4,12H,1-2H3;/q-1;;/b;6-3-;.
What are the key properties of 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?
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 has a molecular weight of 681.75 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153484534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).