dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum

C18H16N2O4Pt — CID 10896613

IUPACdimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum
SMILESCOC(=O)/C=C/C(=O)OC.[Pt].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H8O4.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-9-5(7)3-4-6(8)10-2;/h1-8H;3-4H,1-2H3;/b;4-3+;
InChIKeyKEEFSKITCZKOSX-ITDJAWRYSA-N
MW519.41 g/mol
LogP2.67
Rot. Bonds2

About dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum

dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum (PubChem CID 10896613) has the molecular formula C18H16N2O4Pt and a molecular weight of 519.41 g/mol. Its IUPAC name is dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum.

Molecular Properties

Compound Namedimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum
PubChem CID10896613
Molecular FormulaC18H16N2O4Pt
Molecular Weight519.41 g/mol
Exact Mass519.08
IUPAC Namedimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum
SMILESCOC(=O)/C=C/C(=O)OC.[Pt].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6H8O4.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-9-5(7)3-4-6(8)10-2;/h1-8H;3-4H,1-2H3;/b;4-3+;
InChIKeyKEEFSKITCZKOSX-ITDJAWRYSA-N
XLogP2.67
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 52.67
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum?
The IUPAC name of dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum (CID 10896613) is dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum.
What is the SMILES notation for dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum?
The canonical SMILES for dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum is COC(=O)/C=C/C(=O)OC.[Pt].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum?
The InChIKey is KEEFSKITCZKOSX-ITDJAWRYSA-N. The full InChI is InChI=1S/C12H8N2.C6H8O4.Pt/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-9-5(7)3-4-6(8)10-2;/h1-8H;3-4H,1-2H3;/b;4-3+;.
What are the key properties of dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum?
dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum has a molecular weight of 519.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum is sourced from PubChem (CID 10896613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).