benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)

C59H35F6Ir2N2O2-3 — CID 161392905

IUPACbenzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)
SMILESFC(F)(F)c1cnc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)c2ccccc12.FC(F)(F)c1cnc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)c2ccccc12.O=C(O)c1[c-]cccc1.[Ir].[Ir]
InChIInChI=1S/2C26H15F3N.C7H5O2.2Ir/c2*27-26(28,29)24-16-30-25(23-11-5-4-10-22(23)24)19-13-14-21-18(15-19)9-6-12-20(21)17-7-2-1-3-8-17;8-7(9)6-4-2-1-3-5-6;;/h2*1-14,16H;1-4H,(H,8,9);;/q3*-1;;
InChIKeySDMBQDQUBPSFFK-UHFFFAOYSA-N
MW1302.36 g/mol
LogP16.26
Rot. Bonds5

About benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)

benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline) (PubChem CID 161392905) has the molecular formula C59H35F6Ir2N2O2-3 and a molecular weight of 1302.36 g/mol. Its IUPAC name is benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline).

Molecular Properties

Compound Namebenzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)
PubChem CID161392905
Molecular FormulaC59H35F6Ir2N2O2-3
Molecular Weight1302.36 g/mol
Exact Mass1303.19
IUPAC Namebenzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)
SMILESFC(F)(F)c1cnc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)c2ccccc12.FC(F)(F)c1cnc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)c2ccccc12.O=C(O)c1[c-]cccc1.[Ir].[Ir]
InChIInChI=1S/2C26H15F3N.C7H5O2.2Ir/c2*27-26(28,29)24-16-30-25(23-11-5-4-10-22(23)24)19-13-14-21-18(15-19)9-6-12-20(21)17-7-2-1-3-8-17;8-7(9)6-4-2-1-3-5-6;;/h2*1-14,16H;1-4H,(H,8,9);;/q3*-1;;
InChIKeySDMBQDQUBPSFFK-UHFFFAOYSA-N
XLogP16.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.36
LogP ≤ 516.26
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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Related Compounds

iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58937597
Iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid
CID 157317764
benzoic acid;tetrakis(iridium);tris(1-(1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline);bis(pentane-2,4-dione);1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline
CID 157554286
benzoic acid;tetrakis(iridium);4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine;tris(2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);bis(pentane-2,4-dione)
CID 157615852
benzoic acid;tetrakis(iridium);tris(2-(1H-naphthalen-1-id-2-yl)-4-phenyl-5-(trifluoromethyl)pyridine);pentane-2,4-dione;2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine
CID 158661629
benzoic acid;tetrakis(iridium);bis(4-methyl-2-(1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine);pentane-2,4-dione;bis(2-(5-phenyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)pyridine)
CID 160572325
bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline
CID 161163852
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
CID 162459222
bis(1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-cyclohexyl-3,4-dideuterioisoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459238
CID 176881054
CID 176881054
Benzoic acid;iridium;4-[2-(2,3,4-trifluorobenzene-6-id-1-yl)-4-pyridinyl]quinoline
CID 141683846
(Z)-1-[2-[3,5-bis[2-(1-phenylisoquinolin-4-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588817

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)?
The IUPAC name of benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline) (CID 161392905) is benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline).
What is the SMILES notation for benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)?
The canonical SMILES for benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline) is FC(F)(F)c1cnc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)c2ccccc12.FC(F)(F)c1cnc(-c2[c-]c3cccc(-c4ccccc4)c3cc2)c2ccccc12.O=C(O)c1[c-]cccc1.[Ir].[Ir].
What is the InChIKey of benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)?
The InChIKey is SDMBQDQUBPSFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H15F3N.C7H5O2.2Ir/c2*27-26(28,29)24-16-30-25(23-11-5-4-10-22(23)24)19-13-14-21-18(15-19)9-6-12-20(21)17-7-2-1-3-8-17;8-7(9)6-4-2-1-3-5-6;;/h2*1-14,16H;1-4H,(H,8,9);;/q3*-1;;.
What are the key properties of benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)?
benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline) has a molecular weight of 1302.36 g/mol, XLogP of 16.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline) is sourced from PubChem (CID 161392905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).