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

C36H42F2IrNO2- — CID 155619423

IUPAC8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(C(C)(F)F)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C23H18F2N.C13H24O2.Ir/c1-14-10-15(2)12-17(11-14)22-21-6-4-16-13-18(23(3,24)25)5-7-19(16)20(21)8-9-26-22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-11,13H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyLSDRCLULTGYHRZ-MEILSSRFSA-N
MW750.95 g/mol
LogP10.45
Rot. Bonds7

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

8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 155619423) has the molecular formula C36H42F2IrNO2- and a molecular weight of 750.95 g/mol. Its IUPAC name is 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
PubChem CID155619423
Molecular FormulaC36H42F2IrNO2-
Molecular Weight750.95 g/mol
Exact Mass751.28
IUPAC Name8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(C(C)(F)F)ccc23)cc(C)c1.[Ir]
InChIInChI=1S/C23H18F2N.C13H24O2.Ir/c1-14-10-15(2)12-17(11-14)22-21-6-4-16-13-18(23(3,24)25)5-7-19(16)20(21)8-9-26-22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-11,13H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyLSDRCLULTGYHRZ-MEILSSRFSA-N
XLogP10.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 510.45
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
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
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;N-methyl-1-[2-[3-methyl-5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanamine;platinum
CID 58401445
(Z)-4-hydroxypent-3-en-2-one;3-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-phenylpyridine;platinum
CID 58401804

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The IUPAC name of 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 155619423) is 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.
What is the SMILES notation for 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The canonical SMILES for 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3c2ccc2cc(C(C)(F)F)ccc23)cc(C)c1.[Ir].
What is the InChIKey of 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The InChIKey is LSDRCLULTGYHRZ-MEILSSRFSA-N. The full InChI is InChI=1S/C23H18F2N.C13H24O2.Ir/c1-14-10-15(2)12-17(11-14)22-21-6-4-16-13-18(23(3,24)25)5-7-19(16)20(21)8-9-26-22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-11,13H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 750.95 g/mol, XLogP of 10.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 155619423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).