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

C28H32F2IrNO2- — CID 59288811

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(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(-c2ccc3c(F)cc(F)cc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C17H12F2N.C11H20O2.Ir/c1-10-5-11(2)7-12(6-10)16-4-3-14-15(19)8-13(18)9-17(14)20-16;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-6,8-9H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyWMIHTNRBMLXPSU-HXIBTQJOSA-N
MW644.78 g/mol
LogP7.68
Rot. Bonds2

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

2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 59288811) has the molecular formula C28H32F2IrNO2- and a molecular weight of 644.78 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID59288811
Molecular FormulaC28H32F2IrNO2-
Molecular Weight644.78 g/mol
Exact Mass645.20
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(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(-c2ccc3c(F)cc(F)cc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C17H12F2N.C11H20O2.Ir/c1-10-5-11(2)7-12(6-10)16-4-3-14-15(19)8-13(18)9-17(14)20-16;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-6,8-9H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyWMIHTNRBMLXPSU-HXIBTQJOSA-N
XLogP7.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 57.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 59288811) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(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(-c2ccc3c(F)cc(F)cc3n2)cc(C)c1.[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is WMIHTNRBMLXPSU-HXIBTQJOSA-N. The full InChI is InChI=1S/C17H12F2N.C11H20O2.Ir/c1-10-5-11(2)7-12(6-10)16-4-3-14-15(19)8-13(18)9-17(14)20-16;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-6,8-9H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 644.78 g/mol, XLogP of 7.68, 2 rotatable bonds, 1 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)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 59288811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).