dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum

C20H20N2O4Pt — CID 72794534

IUPACdimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum
SMILESCOC(=O)C=CC(=O)OC.Cc1ccc2ccc3ccc(C)nc3c2n1.[Pt]
InChIInChI=1S/C14H12N2.C6H8O4.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-9-5(7)3-4-6(8)10-2;/h3-8H,1-2H3;3-4H,1-2H3;
InChIKeyOUWUWMIDQDZYQD-UHFFFAOYSA-N
MW547.47 g/mol
LogP3.29
Rot. Bonds2

About dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum

dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum (PubChem CID 72794534) has the molecular formula C20H20N2O4Pt and a molecular weight of 547.47 g/mol. Its IUPAC name is dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum.

Molecular Properties

Compound Namedimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum
PubChem CID72794534
Molecular FormulaC20H20N2O4Pt
Molecular Weight547.47 g/mol
Exact Mass547.11
IUPAC Namedimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum
SMILESCOC(=O)C=CC(=O)OC.Cc1ccc2ccc3ccc(C)nc3c2n1.[Pt]
InChIInChI=1S/C14H12N2.C6H8O4.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-9-5(7)3-4-6(8)10-2;/h3-8H,1-2H3;3-4H,1-2H3;
InChIKeyOUWUWMIDQDZYQD-UHFFFAOYSA-N
XLogP3.29
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum?
The IUPAC name of dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum (CID 72794534) is dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum.
What is the SMILES notation for dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum?
The canonical SMILES for dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum is COC(=O)C=CC(=O)OC.Cc1ccc2ccc3ccc(C)nc3c2n1.[Pt].
What is the InChIKey of dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum?
The InChIKey is OUWUWMIDQDZYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.C6H8O4.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-9-5(7)3-4-6(8)10-2;/h3-8H,1-2H3;3-4H,1-2H3;.
What are the key properties of dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum?
dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum has a molecular weight of 547.47 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl but-2-enedioate;2,9-dimethyl-1,10-phenanthroline;platinum is sourced from PubChem (CID 72794534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).