4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium

C38H45F3IrNO2- — CID 155619439

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium
SMILESCCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CCC.Cc1[c-]c(-c2nccc3c2ccc2cc(C)c(C(F)(F)F)cc23)cc(C)c1.[Ir]
InChIInChI=1S/C23H17F3N.C15H28O2.Ir/c1-13-8-14(2)10-17(9-13)22-19-5-4-16-11-15(3)21(23(24,25)26)12-20(16)18(19)6-7-27-22;1-7-9-14(3,4)12(16)11-13(17)15(5,6)10-8-2;/h4-9,11-12H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyJMYSCEOKXODEAF-SWPBDETKSA-N
MW796.99 g/mol
LogP11.45
Rot. Bonds8

About 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium (PubChem CID 155619439) has the molecular formula C38H45F3IrNO2- and a molecular weight of 796.99 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium.

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium
PubChem CID155619439
Molecular FormulaC38H45F3IrNO2-
Molecular Weight796.99 g/mol
Exact Mass797.30
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium
SMILESCCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CCC.Cc1[c-]c(-c2nccc3c2ccc2cc(C)c(C(F)(F)F)cc23)cc(C)c1.[Ir]
InChIInChI=1S/C23H17F3N.C15H28O2.Ir/c1-13-8-14(2)10-17(9-13)22-19-5-4-16-11-15(3)21(23(24,25)26)12-20(16)18(19)6-7-27-22;1-7-9-14(3,4)12(16)11-13(17)15(5,6)10-8-2;/h4-9,11-12H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyJMYSCEOKXODEAF-SWPBDETKSA-N
XLogP11.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.99
LogP ≤ 511.45
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
dysprosium(3+);5-methyl-2-(5-methyl-2-pyridinyl)pyridine;tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343811
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;dysprosium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate)
CID 168343812
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
CID 57872702
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
(Z)-4-hydroxypent-3-en-2-one;3-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-phenylpyridine;platinum
CID 58401804
(Z)-4-hydroxypent-3-en-2-one;2-[3-methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 58401890
CID 58810983
CID 58810983
CID 58810989
CID 58810989

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium (CID 155619439) is 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium.
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium is CCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CCC.Cc1[c-]c(-c2nccc3c2ccc2cc(C)c(C(F)(F)F)cc23)cc(C)c1.[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium?
The InChIKey is JMYSCEOKXODEAF-SWPBDETKSA-N. The full InChI is InChI=1S/C23H17F3N.C15H28O2.Ir/c1-13-8-14(2)10-17(9-13)22-19-5-4-16-11-15(3)21(23(24,25)26)12-20(16)18(19)6-7-27-22;1-7-9-14(3,4)12(16)11-13(17)15(5,6)10-8-2;/h4-9,11-12H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium?
4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium has a molecular weight of 796.99 g/mol, XLogP of 11.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-7-hydroxy-4,4,8,8-tetramethylundec-6-en-5-one;iridium is sourced from PubChem (CID 155619439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).