4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

C50H50IrN2O2-2 — CID 168745231

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nccc3c2ccc2cc(C)ccc23)cc(C)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C22H18N.C17H12N.C11H20O2.Ir/c1-14-4-6-19-17(11-14)5-7-21-20(19)8-9-23-22(21)18-12-15(2)10-16(3)13-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-12H,1-3H3;1-9,11-13H;7,12H,1-6H3;/q2*-1;;/b;;8-7-;
InChIKeyNVTGFKHFFQQZTP-JKSWPDJKSA-N
MW903.18 g/mol
LogP13.08
Rot. Bonds4

About 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine

4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 168745231) has the molecular formula C50H50IrN2O2-2 and a molecular weight of 903.18 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
PubChem CID168745231
Molecular FormulaC50H50IrN2O2-2
Molecular Weight903.18 g/mol
Exact Mass903.35
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nccc3c2ccc2cc(C)ccc23)cc(C)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C22H18N.C17H12N.C11H20O2.Ir/c1-14-4-6-19-17(11-14)5-7-21-20(19)8-9-23-22(21)18-12-15(2)10-16(3)13-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-12H,1-3H3;1-9,11-13H;7,12H,1-6H3;/q2*-1;;/b;;8-7-;
InChIKeyNVTGFKHFFQQZTP-JKSWPDJKSA-N
XLogP13.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.18
LogP ≤ 513.08
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)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine with MolForge

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Related Compounds

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
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
1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168745218
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736
(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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
(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
1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[h]isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 161277043
1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 164740349
4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-11-phenylnaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451996
(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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine (CID 168745231) is 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nccc3c2ccc2cc(C)ccc23)cc(C)c1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is NVTGFKHFFQQZTP-JKSWPDJKSA-N. The full InChI is InChI=1S/C22H18N.C17H12N.C11H20O2.Ir/c1-14-4-6-19-17(11-14)5-7-21-20(19)8-9-23-22(21)18-12-15(2)10-16(3)13-18;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-12H,1-3H3;1-9,11-13H;7,12H,1-6H3;/q2*-1;;/b;;8-7-;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine?
4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 903.18 g/mol, XLogP of 13.08, 4 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)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 168745231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).