iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline

C21H21F3IrNO3- — CID 58841512

IUPACiridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
SMILESCC(O)CC(C)O.FC(F)(F)Oc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C16H9F3NO.C5H12O2.Ir/c17-16(18,19)21-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyQRLAXJWNKYZJSX-UHFFFAOYSA-N
MW584.61 g/mol
LogP4.74
Rot. Bonds4

About iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline

iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline (PubChem CID 58841512) has the molecular formula C21H21F3IrNO3- and a molecular weight of 584.61 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
PubChem CID58841512
Molecular FormulaC21H21F3IrNO3-
Molecular Weight584.61 g/mol
Exact Mass585.11
IUPAC Nameiridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
SMILESCC(O)CC(C)O.FC(F)(F)Oc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C16H9F3NO.C5H12O2.Ir/c17-16(18,19)21-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyQRLAXJWNKYZJSX-UHFFFAOYSA-N
XLogP4.74
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986707
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-(4-methoxybenzene-6-id-1-yl)isoquinoline
CID 58881031
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
CID 58986664
iridium;2-methyl-3-(2H-naphthalen-2-id-1-yl)pyrazine;pentane-2,4-diol
CID 58219448
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
CID 58756225
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
1-(2,3-dimethylbutan-2-yl)-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol;1-phenylisoquinoline
CID 164783114
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol
CID 58301357
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline
CID 87483572
iridium;1-(1H-naphthalen-1-id-2-yl)isoquinoline
CID 59404042

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline (CID 58841512) is iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline is CC(O)CC(C)O.FC(F)(F)Oc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline?
The InChIKey is QRLAXJWNKYZJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3NO.C5H12O2.Ir/c17-16(18,19)21-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;1-4(6)3-5(2)7;/h1-5,7-10H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline?
iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline has a molecular weight of 584.61 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 58841512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).