2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium

C28H38IrNO2- — CID 58871248

IUPAC2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium
SMILESCC(O)CC(O)C(C)(C)C.Cc1[c-]c(-c2nc3cc(C)cc(C)c3cc2C)c(C)cc1.[Ir]
InChIInChI=1S/C20H20N.C8H18O2.Ir/c1-12-6-7-14(3)18(9-12)20-16(5)11-17-15(4)8-13(2)10-19(17)21-20;1-6(9)5-7(10)8(2,3)4;/h6-8,10-11H,1-5H3;6-7,9-10H,5H2,1-4H3;/q-1;;
InChIKeyVNIBIVBBLOGNJJ-UHFFFAOYSA-N
MW612.83 g/mol
LogP6.41
Rot. Bonds3

About 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium

2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium (PubChem CID 58871248) has the molecular formula C28H38IrNO2- and a molecular weight of 612.83 g/mol. Its IUPAC name is 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium.

Molecular Properties

Compound Name2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium
PubChem CID58871248
Molecular FormulaC28H38IrNO2-
Molecular Weight612.83 g/mol
Exact Mass613.25
IUPAC Name2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium
SMILESCC(O)CC(O)C(C)(C)C.Cc1[c-]c(-c2nc3cc(C)cc(C)c3cc2C)c(C)cc1.[Ir]
InChIInChI=1S/C20H20N.C8H18O2.Ir/c1-12-6-7-14(3)18(9-12)20-16(5)11-17-15(4)8-13(2)10-19(17)21-20;1-6(9)5-7(10)8(2,3)4;/h6-8,10-11H,1-5H3;6-7,9-10H,5H2,1-4H3;/q-1;;
InChIKeyVNIBIVBBLOGNJJ-UHFFFAOYSA-N
XLogP6.41
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium?
The IUPAC name of 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium (CID 58871248) is 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium.
What is the SMILES notation for 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium?
The canonical SMILES for 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium is CC(O)CC(O)C(C)(C)C.Cc1[c-]c(-c2nc3cc(C)cc(C)c3cc2C)c(C)cc1.[Ir].
What is the InChIKey of 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium?
The InChIKey is VNIBIVBBLOGNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N.C8H18O2.Ir/c1-12-6-7-14(3)18(9-12)20-16(5)11-17-15(4)8-13(2)10-19(17)21-20;1-6(9)5-7(10)8(2,3)4;/h6-8,10-11H,1-5H3;6-7,9-10H,5H2,1-4H3;/q-1;;.
What are the key properties of 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium?
2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium has a molecular weight of 612.83 g/mol, XLogP of 6.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium is sourced from PubChem (CID 58871248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).