bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione

C53H43IrN2O2 — CID 172907496

IUPACbis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione
SMILESCC(=O)[CH-]C(C)=O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir+3]
InChIInChI=1S/2C24H18N.C5H7O2.Ir/c2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-4(6)3-5(2)7;/h2*3-10,12-15H,1-2H3;3H,1-2H3;/q3*-1;+3
InChIKeyOFCRFJLKCGGUCY-UHFFFAOYSA-N
MW932.16 g/mol
LogP12.38
Rot. Bonds4

About bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione

bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione (PubChem CID 172907496) has the molecular formula C53H43IrN2O2 and a molecular weight of 932.16 g/mol. Its IUPAC name is bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione.

Molecular Properties

Compound Namebis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione
PubChem CID172907496
Molecular FormulaC53H43IrN2O2
Molecular Weight932.16 g/mol
Exact Mass932.30
IUPAC Namebis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione
SMILESCC(=O)[CH-]C(C)=O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir+3]
InChIInChI=1S/2C24H18N.C5H7O2.Ir/c2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-4(6)3-5(2)7;/h2*3-10,12-15H,1-2H3;3H,1-2H3;/q3*-1;+3
InChIKeyOFCRFJLKCGGUCY-UHFFFAOYSA-N
XLogP12.38
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.16
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
CID 158028180
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium;9-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole
CID 59798601
iridium;2-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)quinoline
CID 177115881
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162471382
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
CID 157230026
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 160614248
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-fluoro-4-phenylquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-6-fluoro-4-phenylquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4-fluoroquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-5-fluoroquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 159442010
2-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]quinoline
CID 126615875
(C,N-dimethylcarbonimidoyl)-methylazanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;iridium
CID 162471408
2-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]quinoline
CID 59195716
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324

Frequently Asked Questions

What is the IUPAC name of bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione?
The IUPAC name of bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione (CID 172907496) is bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione.
What is the SMILES notation for bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione?
The canonical SMILES for bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione is CC(=O)[CH-]C(C)=O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir+3].
What is the InChIKey of bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione?
The InChIKey is OFCRFJLKCGGUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18N.C5H7O2.Ir/c2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-4(6)3-5(2)7;/h2*3-10,12-15H,1-2H3;3H,1-2H3;/q3*-1;+3.
What are the key properties of bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione?
bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione has a molecular weight of 932.16 g/mol, XLogP of 12.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium(3+);pentane-2,4-dione is sourced from PubChem (CID 172907496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).