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

C28H34IrNO2- — CID 155627662

IUPAC2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cc[c-]c(-c2ccc3ccccc3n2)c1C.[Ir]
InChIInChI=1S/C17H14N.C11H20O2.Ir/c1-12-6-5-8-15(13(12)2)17-11-10-14-7-3-4-9-16(14)18-17;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-7,9-11H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyQOBWKYUCCWBXOU-YAJOTRLJSA-N
MW608.80 g/mol
LogP7.41
Rot. Bonds6

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

2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (PubChem CID 155627662) has the molecular formula C28H34IrNO2- and a molecular weight of 608.80 g/mol. Its IUPAC name is 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
PubChem CID155627662
Molecular FormulaC28H34IrNO2-
Molecular Weight608.80 g/mol
Exact Mass609.22
IUPAC Name2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cc[c-]c(-c2ccc3ccccc3n2)c1C.[Ir]
InChIInChI=1S/C17H14N.C11H20O2.Ir/c1-12-6-5-8-15(13(12)2)17-11-10-14-7-3-4-9-16(14)18-17;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-7,9-11H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyQOBWKYUCCWBXOU-YAJOTRLJSA-N
XLogP7.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-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

(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
CID 155627723
2-(5-fluoro-2-methylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627675
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627665
2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627691
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methyl-6-quinolin-2-yl-7H-[1]benzothiolo[3,2-c]pyridin-7-ide
CID 176651640
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;4-(4-fluorophenyl)-2-(3-phenylbenzene-6-id-1-yl)quinoline;5-(4-fluorophenyl)-2-phenylquinoline;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium)
CID 160744997
CID 162474247
CID 162474247
CID 162474253
CID 162474253
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
CID 162474423
CID 162474423
2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(2,5-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);methane;2-phenylpyridine
CID 160931630

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium (CID 155627662) is 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1cc[c-]c(-c2ccc3ccccc3n2)c1C.[Ir].
What is the InChIKey of 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
The InChIKey is QOBWKYUCCWBXOU-YAJOTRLJSA-N. The full InChI is InChI=1S/C17H14N.C11H20O2.Ir/c1-12-6-5-8-15(13(12)2)17-11-10-14-7-3-4-9-16(14)18-17;1-8(2)5-10(12)7-11(13)6-9(3)4;/h3-7,9-11H,1-2H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium?
2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium has a molecular weight of 608.80 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 155627662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).