2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol

C24H30IrNO2- — CID 164944944

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
SMILESCC(O)CC(C)(C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C18H16N.C6H14O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-5(7)4-6(2,3)8;/h4-10H,1-3H3;5,7-8H,4H2,1-3H3;/q-1;;
InChIKeyYAHSFNKXKDJERU-UHFFFAOYSA-N
MW556.73 g/mol
LogP5.15
Rot. Bonds3

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol

2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol (PubChem CID 164944944) has the molecular formula C24H30IrNO2- and a molecular weight of 556.73 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
PubChem CID164944944
Molecular FormulaC24H30IrNO2-
Molecular Weight556.73 g/mol
Exact Mass557.19
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol
SMILESCC(O)CC(C)(C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C18H16N.C6H14O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-5(7)4-6(2,3)8;/h4-10H,1-3H3;5,7-8H,4H2,1-3H3;/q-1;;
InChIKeyYAHSFNKXKDJERU-UHFFFAOYSA-N
XLogP5.15
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
CID 154623395
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium
CID 159492052
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium
CID 170527246
5-methyl-2-(5-methylquinolin-2-yl)quinoline
CID 100918758
3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(4,4,4-trifluoro-3-methylbutyl)quinoline;iridium
CID 159285910
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
CID 176851411
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium
CID 164702240
tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol
CID 162285860
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340
5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156655024

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol (CID 164944944) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol is CC(O)CC(C)(C)O.Cc1[c-]c(-c2ccc3c(C)cccc3n2)cc(C)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol?
The InChIKey is YAHSFNKXKDJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C6H14O2.Ir/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-5(7)4-6(2,3)8;/h4-10H,1-3H3;5,7-8H,4H2,1-3H3;/q-1;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol has a molecular weight of 556.73 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;iridium;2-methylpentane-2,4-diol is sourced from PubChem (CID 164944944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).