CID 59517864

C19H14IrN2O3- — CID 59517864

IUPAC—
SMILESO=C(O)c1cccc(O[CH]Cc2cccc(-c3[c-]cccc3)n2)n1.[Ir]
InChIInChI=1S/C19H14N2O3.Ir/c22-19(23)17-10-5-11-18(21-17)24-13-12-15-8-4-9-16(20-15)14-6-2-1-3-7-14;/h1-6,8-11,13H,12H2,(H,22,23);/q-1;
InChIKeyMBWDOYJHVSDWEP-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.42
Rot. Bonds6

About CID 59517864

CID 59517864 (PubChem CID 59517864) has the molecular formula C19H14IrN2O3- and a molecular weight of 510.55 g/mol.

Molecular Properties

Compound NameCID 59517864
PubChem CID59517864
Molecular FormulaC19H14IrN2O3-
Molecular Weight510.55 g/mol
Exact Mass511.06
IUPAC Name—
SMILESO=C(O)c1cccc(O[CH]Cc2cccc(-c3[c-]cccc3)n2)n1.[Ir]
InChIInChI=1S/C19H14N2O3.Ir/c22-19(23)17-10-5-11-18(21-17)24-13-12-15-8-4-9-16(20-15)14-6-2-1-3-7-14;/h1-6,8-11,13H,12H2,(H,22,23);/q-1;
InChIKeyMBWDOYJHVSDWEP-UHFFFAOYSA-N
XLogP3.42
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze CID 59517864 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 59517864?
The IUPAC name of CID 59517864 (CID 59517864) is not available.
What is the SMILES notation for CID 59517864?
The canonical SMILES for CID 59517864 is O=C(O)c1cccc(O[CH]Cc2cccc(-c3[c-]cccc3)n2)n1.[Ir].
What is the InChIKey of CID 59517864?
The InChIKey is MBWDOYJHVSDWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3.Ir/c22-19(23)17-10-5-11-18(21-17)24-13-12-15-8-4-9-16(20-15)14-6-2-1-3-7-14;/h1-6,8-11,13H,12H2,(H,22,23);/q-1;.
What are the key properties of CID 59517864?
CID 59517864 has a molecular weight of 510.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59517864 is sourced from PubChem (CID 59517864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).