bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline

C62H42F6Ir2N4O6-2 — CID 161163852

IUPACbis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C19H12N.C15H10N.2C14H10F3NO3.2Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;;/h1-9,11-13H;1-6,8-11H;2*1-7H,8H2,(H,20,21);;/q2*-1;;;;
InChIKeyHSFZYZYSPYBVOA-UHFFFAOYSA-N
MW1437.46 g/mol
LogP13.78
Rot. Bonds8

About bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline

bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline (PubChem CID 161163852) has the molecular formula C62H42F6Ir2N4O6-2 and a molecular weight of 1437.46 g/mol. Its IUPAC name is bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline.

Molecular Properties

Compound Namebis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline
PubChem CID161163852
Molecular FormulaC62H42F6Ir2N4O6-2
Molecular Weight1437.46 g/mol
Exact Mass1438.23
IUPAC Namebis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C19H12N.C15H10N.2C14H10F3NO3.2Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;;/h1-9,11-13H;1-6,8-11H;2*1-7H,8H2,(H,20,21);;/q2*-1;;;;
InChIKeyHSFZYZYSPYBVOA-UHFFFAOYSA-N
XLogP13.78
TPSA144.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001437.46
LogP ≤ 513.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline
CID 58937596
iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58937597
Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline
CID 58937598
2-[3-[(E)-2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[(E)-2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid
CID 69478629
2-[3-[2-cyano-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid;2-[3-[2-cyano-3-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]indol-1-yl]acetic acid
CID 69478630
7-[1-(pyridin-4-ylmethyl)indol-5-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 71149406
6-[3-[(dibenzylamino)methyl]-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118951397
(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enamide;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 160158803
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;tris(iridium);tris(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline
CID 160859376
benzoic acid;bis(iridium);bis(1-(5-phenyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)isoquinoline)
CID 161392905
5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carboxylic acid;5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 118950989
5-ethyl-4-[5-ethyl-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carbonyl]oxy-2-oxo-6-quinolin-6-yl-1H-pyridine-3-carboxylic acid;5-ethyl-4-hydroxy-6-(1-methylindol-5-yl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 118950990

Frequently Asked Questions

What is the IUPAC name of bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline?
The IUPAC name of 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) is bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline.
What is the SMILES notation for bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline?
The canonical SMILES for bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline is O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline?
The InChIKey is HSFZYZYSPYBVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C15H10N.2C14H10F3NO3.2Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;;/h1-9,11-13H;1-6,8-11H;2*1-7H,8H2,(H,20,21);;/q2*-1;;;;.
What are the key properties of bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline?
bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline has a molecular weight of 1437.46 g/mol, XLogP of 13.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);2-phenylquinoline is sourced from PubChem (CID 161163852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).