4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline

C29H25F3IrNO2- — CID 59859354

IUPAC4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
SMILESCC(=O)CC(C)O.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir]
InChIInChI=1S/C24H15F3N.C5H10O2.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-4(6)3-5(2)7;/h2-9,11-14H,1H3;4,6H,3H2,1-2H3;/q-1;;
InChIKeyMVRVLPBCLHLASC-UHFFFAOYSA-N
MW668.74 g/mol
LogP6.89
Rot. Bonds3

About 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline

4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (PubChem CID 59859354) has the molecular formula C29H25F3IrNO2- and a molecular weight of 668.74 g/mol. Its IUPAC name is 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.

Molecular Properties

Compound Name4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
PubChem CID59859354
Molecular FormulaC29H25F3IrNO2-
Molecular Weight668.74 g/mol
Exact Mass669.15
IUPAC Name4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
SMILESCC(=O)CC(C)O.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir]
InChIInChI=1S/C24H15F3N.C5H10O2.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-4(6)3-5(2)7;/h2-9,11-14H,1H3;4,6H,3H2,1-2H3;/q-1;;
InChIKeyMVRVLPBCLHLASC-UHFFFAOYSA-N
XLogP6.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one
CID 23401521
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
(E,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-1-en-3-one
CID 58679468
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 58841507
(E,4S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-hydroxyhex-5-en-2-one
CID 58850456
(E,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxyhept-6-en-3-one
CID 59676266
iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859349
2-[9-(1,1,2,2,3,3,3-heptafluoropropyl)-9-phenyl-3H-fluoren-3-id-2-yl]quinoline;4-hydroxypentan-2-one;iridium
CID 59859350
2-[9,9-dimethyl-7-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859358
[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
CID 59859365
2-[6,8-difluoro-9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;iridium
CID 59859380
2-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-4-ethylquinoline;platinum
CID 59859390

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The IUPAC name of 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (CID 59859354) is 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.
What is the SMILES notation for 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The canonical SMILES for 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is CC(=O)CC(C)O.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].
What is the InChIKey of 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The InChIKey is MVRVLPBCLHLASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N.C5H10O2.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-4(6)3-5(2)7;/h2-9,11-14H,1H3;4,6H,3H2,1-2H3;/q-1;;.
What are the key properties of 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline has a molecular weight of 668.74 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypentan-2-one;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is sourced from PubChem (CID 59859354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).