2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid

C28H19F3N3O2Pt- — CID 58389305

IUPAC2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid
SMILESCc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Pt]
InChIInChI=1S/C22H14F3N2.C6H5NO2.Pt/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;8-6(9)5-3-1-2-4-7-5;/h2-10,12-13H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyUYHQFHHRXXKGOJ-UHFFFAOYSA-N
MW681.55 g/mol
LogP6.87
Rot. Bonds3

About 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid

2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid (PubChem CID 58389305) has the molecular formula C28H19F3N3O2Pt- and a molecular weight of 681.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid
PubChem CID58389305
Molecular FormulaC28H19F3N3O2Pt-
Molecular Weight681.55 g/mol
Exact Mass681.11
IUPAC Name2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid
SMILESCc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Pt]
InChIInChI=1S/C22H14F3N2.C6H5NO2.Pt/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;8-6(9)5-3-1-2-4-7-5;/h2-10,12-13H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyUYHQFHHRXXKGOJ-UHFFFAOYSA-N
XLogP6.87
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892212
1-[(2,3,4-Trifluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 44549387
4-(8-Ethyl-1,7-naphthyridin-6-yl)benzoic acid
CID 53237026
1,10-Phenanthroline-2-carboxylic acid
CID 99561
4-(Quinoxalin-2-yl)benzoic acid
CID 685778
1-(2,4-Difluorobenzyl)-3-dimethylaminomethyl-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892247
4-Phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid
CID 25057660
4-(2,4-Difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridine-2-carboxylic acid
CID 25114770
4-(2,4-Difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid
CID 25115010
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;iridium;pyridine-2-carboxylic acid
CID 57543609
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567877
Iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57623718

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid (CID 58389305) is 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid is Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Pt].
What is the InChIKey of 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid?
The InChIKey is UYHQFHHRXXKGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N2.C6H5NO2.Pt/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;8-6(9)5-3-1-2-4-7-5;/h2-10,12-13H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid?
2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid has a molecular weight of 681.55 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid is sourced from PubChem (CID 58389305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).