CID 59645828

C20H22N5O2Pt- — CID 59645828

IUPAC—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.[Pt]
InChIInChI=1S/C20H22N5O2.Pt/c1-19(2,3)18-21-12-25(24-18)16-11-7-10-15(23-16)20(4,5)14-9-6-8-13(22-14)17(26)27;/h6-11H,1-5H3,(H,26,27);/q-1;
InChIKeyWODXTDFJFQKFLU-UHFFFAOYSA-N
MW559.51 g/mol
LogP3.18
Rot. Bonds4

About CID 59645828

CID 59645828 (PubChem CID 59645828) has the molecular formula C20H22N5O2Pt- and a molecular weight of 559.51 g/mol.

Molecular Properties

Compound NameCID 59645828
PubChem CID59645828
Molecular FormulaC20H22N5O2Pt-
Molecular Weight559.51 g/mol
Exact Mass559.14
IUPAC Name—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.[Pt]
InChIInChI=1S/C20H22N5O2.Pt/c1-19(2,3)18-21-12-25(24-18)16-11-7-10-15(23-16)20(4,5)14-9-6-8-13(22-14)17(26)27;/h6-11H,1-5H3,(H,26,27);/q-1;
InChIKeyWODXTDFJFQKFLU-UHFFFAOYSA-N
XLogP3.18
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 CID 59645828?
The IUPAC name of CID 59645828 (CID 59645828) is not available.
What is the SMILES notation for CID 59645828?
The canonical SMILES for CID 59645828 is CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(C(=O)O)n3)n2)n1.[Pt].
What is the InChIKey of CID 59645828?
The InChIKey is WODXTDFJFQKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O2.Pt/c1-19(2,3)18-21-12-25(24-18)16-11-7-10-15(23-16)20(4,5)14-9-6-8-13(22-14)17(26)27;/h6-11H,1-5H3,(H,26,27);/q-1;.
What are the key properties of CID 59645828?
CID 59645828 has a molecular weight of 559.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59645828 is sourced from PubChem (CID 59645828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).