CID 59399237

C16H14N5O2Pt- — CID 59399237

IUPAC—
SMILESCC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]ncn2)n1.[Pt]
InChIInChI=1S/C16H14N5O2.Pt/c1-16(2,12-6-3-5-11(19-12)15(22)23)13-7-4-8-14(20-13)21-10-17-9-18-21;/h3-9H,1-2H3,(H,22,23);/q-1;
InChIKeyNEETXQPMLJSLGA-UHFFFAOYSA-N
MW503.40 g/mol
LogP1.88
Rot. Bonds4

About CID 59399237

CID 59399237 (PubChem CID 59399237) has the molecular formula C16H14N5O2Pt- and a molecular weight of 503.40 g/mol.

Molecular Properties

Compound NameCID 59399237
PubChem CID59399237
Molecular FormulaC16H14N5O2Pt-
Molecular Weight503.40 g/mol
Exact Mass503.08
IUPAC Name—
SMILESCC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]ncn2)n1.[Pt]
InChIInChI=1S/C16H14N5O2.Pt/c1-16(2,12-6-3-5-11(19-12)15(22)23)13-7-4-8-14(20-13)21-10-17-9-18-21;/h3-9H,1-2H3,(H,22,23);/q-1;
InChIKeyNEETXQPMLJSLGA-UHFFFAOYSA-N
XLogP1.88
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 51.88
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 59399237?
The IUPAC name of CID 59399237 (CID 59399237) is not available.
What is the SMILES notation for CID 59399237?
The canonical SMILES for CID 59399237 is CC(C)(c1cccc(C(=O)O)n1)c1cccc(-n2[c-]ncn2)n1.[Pt].
What is the InChIKey of CID 59399237?
The InChIKey is NEETXQPMLJSLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N5O2.Pt/c1-16(2,12-6-3-5-11(19-12)15(22)23)13-7-4-8-14(20-13)21-10-17-9-18-21;/h3-9H,1-2H3,(H,22,23);/q-1;.
What are the key properties of CID 59399237?
CID 59399237 has a molecular weight of 503.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59399237 is sourced from PubChem (CID 59399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).