4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium

C50H49FIrN2O2-2 — CID 155620564

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium
SMILESCCC(C)(CC)/C(O)=C/C(C)=O.Cc1[c-]c(-c2nccc3c2cc(F)c2ccccc23)cc(C)c1.Cc1cccc(C)c1-c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C21H15FN.C19H16N.C10H18O2.Ir/c1-13-9-14(2)11-15(10-13)21-19-12-20(22)18-6-4-3-5-16(18)17(19)7-8-23-21;1-14-7-6-8-15(2)19(14)17-11-12-18(20-13-17)16-9-4-3-5-10-16;1-5-10(4,6-2)9(12)7-8(3)11;/h3-10,12H,1-2H3;3-9,11-13H,1-2H3;7,12H,5-6H2,1-4H3;/q2*-1;;/b;;9-7-;
InChIKeyLVWCYFYVJVYPNZ-YGUJOLTASA-N
MW921.17 g/mol
LogP13.28
Rot. Bonds7

About 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium (PubChem CID 155620564) has the molecular formula C50H49FIrN2O2-2 and a molecular weight of 921.17 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium.

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium
PubChem CID155620564
Molecular FormulaC50H49FIrN2O2-2
Molecular Weight921.17 g/mol
Exact Mass921.34
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium
SMILESCCC(C)(CC)/C(O)=C/C(C)=O.Cc1[c-]c(-c2nccc3c2cc(F)c2ccccc23)cc(C)c1.Cc1cccc(C)c1-c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C21H15FN.C19H16N.C10H18O2.Ir/c1-13-9-14(2)11-15(10-13)21-19-12-20(22)18-6-4-3-5-16(18)17(19)7-8-23-21;1-14-7-6-8-15(2)19(14)17-11-12-18(20-13-17)16-9-4-3-5-10-16;1-5-10(4,6-2)9(12)7-8(3)11;/h3-10,12H,1-2H3;3-9,11-13H,1-2H3;7,12H,5-6H2,1-4H3;/q2*-1;;/b;;9-7-;
InChIKeyLVWCYFYVJVYPNZ-YGUJOLTASA-N
XLogP13.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.17
LogP ≤ 513.28
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'}

Analyze 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium with MolForge

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Related Compounds

(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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620592
(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
4-tert-butyl-2-phenylpyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7,9-difluoro-1-methylbenzo[f]isoquinoline;iridium
CID 155620594
4-(3,5-dimethylbenzene-6-id-1-yl)-7,8-dimethylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-phenylpyridine
CID 168745358
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium
CID 153474940
4-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154589518
(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]isoquinoline;iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 155620580
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;5-(4-fluorophenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);3-phenyl-[1]benzofuro[3,2-c]pyridine;bis(2-phenylpyridine);4-phenylthieno[3,2-c]pyridine
CID 158795556
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
CID 162692595

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium (CID 155620564) is 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium.
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium is CCC(C)(CC)/C(O)=C/C(C)=O.Cc1[c-]c(-c2nccc3c2cc(F)c2ccccc23)cc(C)c1.Cc1cccc(C)c1-c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium?
The InChIKey is LVWCYFYVJVYPNZ-YGUJOLTASA-N. The full InChI is InChI=1S/C21H15FN.C19H16N.C10H18O2.Ir/c1-13-9-14(2)11-15(10-13)21-19-12-20(22)18-6-4-3-5-16(18)17(19)7-8-23-21;1-14-7-6-8-15(2)19(14)17-11-12-18(20-13-17)16-9-4-3-5-10-16;1-5-10(4,6-2)9(12)7-8(3)11;/h3-10,12H,1-2H3;3-9,11-13H,1-2H3;7,12H,5-6H2,1-4H3;/q2*-1;;/b;;9-7-;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium?
4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium has a molecular weight of 921.17 g/mol, XLogP of 13.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium is sourced from PubChem (CID 155620564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).