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

C31H44IrNO2- — CID 58871317

IUPAC2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.Cc1cc(C)c2cc(C)c(-c3[c-]ccc(C)c3C)nc2c1.[Ir]
InChIInChI=1S/C20H20N.C11H24O2.Ir/c1-12-9-14(3)18-11-15(4)20(21-19(18)10-12)17-8-6-7-13(2)16(17)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-7,9-11H,1-5H3;8-9,12-13H,7H2,1-6H3;/q-1;;
InChIKeyTZOSVSMRXMIEAO-UHFFFAOYSA-N
MW654.92 g/mol
LogP7.43
Rot. Bonds3

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

2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 58871317) has the molecular formula C31H44IrNO2- and a molecular weight of 654.92 g/mol. Its IUPAC name is 2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID58871317
Molecular FormulaC31H44IrNO2-
Molecular Weight654.92 g/mol
Exact Mass655.30
IUPAC Name2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.Cc1cc(C)c2cc(C)c(-c3[c-]ccc(C)c3C)nc2c1.[Ir]
InChIInChI=1S/C20H20N.C11H24O2.Ir/c1-12-9-14(3)18-11-15(4)20(21-19(18)10-12)17-8-6-7-13(2)16(17)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-7,9-11H,1-5H3;8-9,12-13H,7H2,1-6H3;/q-1;;
InChIKeyTZOSVSMRXMIEAO-UHFFFAOYSA-N
XLogP7.43
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.92
LogP ≤ 57.43
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-(2,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium
CID 58871248
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;5,5-dimethylhexane-2,4-diol;iridium
CID 58871276
3,5,7-trimethyl-2-(2,4,5-trimethylphenyl)quinoline;3,5,7-trimethyl-2-(3,4,5-trimethylphenyl)quinoline
CID 161333393
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-5,7-dimethylquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168815640
3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)-7,8-dimethylbenzo[g]quinoxaline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)naphtho[2,3-g]quinoxaline;3-(3,5-dipropylbenzene-6-id-1-yl)-2-(3,5-dipropylphenyl)benzo[g]quinoxaline;tris(iridium);tris(2,2,6,6-tetramethylheptane-3,5-diol)
CID 160879029
3,5,7-trimethylquinolin-2-amine;hydrochloride
CID 43865999
3,5,7-trimethyl-N-propylquinolin-2-amine
CID 55224112
2-(3,5-dimethylphenyl)-7-(2,2-dimethylpropyl)-5-methylquinoline
CID 140607979
2,5,7-trimethylquinoline
CID 17039661
2-(2,3-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;2-(3,4-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;5,7-dimethyl-2-(3-methylbenzene-6-id-1-yl)quinoline;5,7-dimethyl-2-(2,4,5-trimethylbenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium)
CID 158450847
6-tert-butyl-2-(3,5-dimethyl-2-pyridinyl)quinoline;6-tert-butyl-2-(3,6-dimethyl-2-pyridinyl)quinoline;6-tert-butyl-2-(4,6-dimethyl-2-pyridinyl)quinoline;6-tert-butyl-2-(5,6-dimethyl-2-pyridinyl)quinoline;tetrakis(iridium);tetrakis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 157179004
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-bis(3,5-dimethylphenyl)pyrazine;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine);2,6-dimethylheptane-3,5-diol;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol
CID 158853802

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol (CID 58871317) is 2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.Cc1cc(C)c2cc(C)c(-c3[c-]ccc(C)c3C)nc2c1.[Ir].
What is the InChIKey of 2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is TZOSVSMRXMIEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N.C11H24O2.Ir/c1-12-9-14(3)18-11-15(4)20(21-19(18)10-12)17-8-6-7-13(2)16(17)5;1-10(2,3)8(12)7-9(13)11(4,5)6;/h6-7,9-11H,1-5H3;8-9,12-13H,7H2,1-6H3;/q-1;;.
What are the key properties of 2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol?
2-(2,3-dimethylbenzene-6-id-1-yl)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 654.92 g/mol, XLogP of 7.43, 3 rotatable bonds, 2 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)-3,5,7-trimethylquinoline;iridium;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 58871317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).