4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum

C21H22N3O2Pt- — CID 58330983

IUPAC4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum
SMILESCC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Pt]
InChIInChI=1S/C16H10N3.C5H12O2.Pt/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-4(6)3-5(2)7;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyCAKXPFCXHDXRMM-UHFFFAOYSA-N
MW543.50 g/mol
LogP3.41
Rot. Bonds3

About 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum

4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum (PubChem CID 58330983) has the molecular formula C21H22N3O2Pt- and a molecular weight of 543.50 g/mol. Its IUPAC name is 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum.

Molecular Properties

Compound Name4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum
PubChem CID58330983
Molecular FormulaC21H22N3O2Pt-
Molecular Weight543.50 g/mol
Exact Mass543.14
IUPAC Name4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum
SMILESCC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Pt]
InChIInChI=1S/C16H10N3.C5H12O2.Pt/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-4(6)3-5(2)7;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyCAKXPFCXHDXRMM-UHFFFAOYSA-N
XLogP3.41
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum?
The IUPAC name of 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum (CID 58330983) is 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum.
What is the SMILES notation for 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum?
The canonical SMILES for 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum is CC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(C#N)cc1.[Pt].
What is the InChIKey of 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum?
The InChIKey is CAKXPFCXHDXRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N3.C5H12O2.Pt/c1-11-16(13-8-6-12(10-17)7-9-13)19-15-5-3-2-4-14(15)18-11;1-4(6)3-5(2)7;/h2-8H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum?
4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum has a molecular weight of 543.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylquinoxalin-2-yl)benzene-5-ide-1-carbonitrile;pentane-2,4-diol;platinum is sourced from PubChem (CID 58330983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).