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

C22H15F3N3O2Pt- — CID 58090542

IUPAC2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid
SMILESCc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.O=C(O)c1ccccn1.[Pt]
InChIInChI=1S/C16H10F3N2.C6H5NO2.Pt/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2-6,8-9H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyQRZAGJXVNYBILD-UHFFFAOYSA-N
MW605.45 g/mol
LogP5.20
Rot. Bonds2

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

2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid (PubChem CID 58090542) has the molecular formula C22H15F3N3O2Pt- and a molecular weight of 605.45 g/mol. Its IUPAC name is 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid
PubChem CID58090542
Molecular FormulaC22H15F3N3O2Pt-
Molecular Weight605.45 g/mol
Exact Mass605.08
IUPAC Name2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid
SMILESCc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.O=C(O)c1ccccn1.[Pt]
InChIInChI=1S/C16H10F3N2.C6H5NO2.Pt/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2-6,8-9H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyQRZAGJXVNYBILD-UHFFFAOYSA-N
XLogP5.20
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.45
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid?
The IUPAC name of 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid (CID 58090542) is 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid?
The canonical SMILES for 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid is Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.O=C(O)c1ccccn1.[Pt].
What is the InChIKey of 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid?
The InChIKey is QRZAGJXVNYBILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N2.C6H5NO2.Pt/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2-6,8-9H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid?
2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid has a molecular weight of 605.45 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;platinum;pyridine-2-carboxylic acid is sourced from PubChem (CID 58090542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).