7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C31H35IrN2O2- — CID 168852736

IUPAC7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nccc3c2ccc2ccncc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H15N2.C11H20O2.Ir/c1-13-9-14(2)11-16(10-13)20-18-4-3-15-5-7-21-12-19(15)17(18)6-8-22-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyLQSXUNKKPUKAKO-HXIBTQJOSA-N
MW659.85 g/mol
LogP7.95
Rot. Bonds2

About 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 168852736) has the molecular formula C31H35IrN2O2- and a molecular weight of 659.85 g/mol. Its IUPAC name is 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID168852736
Molecular FormulaC31H35IrN2O2-
Molecular Weight659.85 g/mol
Exact Mass660.23
IUPAC Name7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nccc3c2ccc2ccncc23)cc(C)c1.[Ir]
InChIInChI=1S/C20H15N2.C11H20O2.Ir/c1-13-9-14(2)11-16(10-13)20-18-4-3-15-5-7-21-12-19(15)17(18)6-8-22-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyLQSXUNKKPUKAKO-HXIBTQJOSA-N
XLogP7.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.85
LogP ≤ 57.95
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 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 164740349
(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
(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
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
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
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;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
6-butan-2-yl-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 153437034
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-methylbenzo[f]isoquinoline;iridium;(Z)-3,3,7,7-tetraethyl-6-hydroxynon-5-en-4-one
CID 155619473
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 155620611
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589479

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 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) is 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1[c-]c(-c2nccc3c2ccc2ccncc23)cc(C)c1.[Ir].
What is the InChIKey of 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is LQSXUNKKPUKAKO-HXIBTQJOSA-N. The full InChI is InChI=1S/C20H15N2.C11H20O2.Ir/c1-13-9-14(2)11-16(10-13)20-18-4-3-15-5-7-21-12-19(15)17(18)6-8-22-20;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-10,12H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 659.85 g/mol, XLogP of 7.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 168852736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).