CID 59359453

C27H18IrN3O- — CID 59359453

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3o[c-]c4c3c3ccccc3n3ccnc43)ccc21.[Ir]
InChIInChI=1S/C27H18N3O.Ir/c1-2-29-22-9-5-3-7-18(22)20-15-17(11-12-24(20)29)26-25-19-8-4-6-10-23(19)30-14-13-28-27(30)21(25)16-31-26;/h3-15H,2H2,1H3;/q-1;
InChIKeyFFKMUKHIKYATQV-UHFFFAOYSA-N
MW592.68 g/mol
LogP6.83
Rot. Bonds2

About CID 59359453

CID 59359453 (PubChem CID 59359453) has the molecular formula C27H18IrN3O- and a molecular weight of 592.68 g/mol.

Molecular Properties

Compound NameCID 59359453
PubChem CID59359453
Molecular FormulaC27H18IrN3O-
Molecular Weight592.68 g/mol
Exact Mass593.11
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3o[c-]c4c3c3ccccc3n3ccnc43)ccc21.[Ir]
InChIInChI=1S/C27H18N3O.Ir/c1-2-29-22-9-5-3-7-18(22)20-15-17(11-12-24(20)29)26-25-19-8-4-6-10-23(19)30-14-13-28-27(30)21(25)16-31-26;/h3-15H,2H2,1H3;/q-1;
InChIKeyFFKMUKHIKYATQV-UHFFFAOYSA-N
XLogP6.83
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 59359453 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 59359453?
The IUPAC name of CID 59359453 (CID 59359453) is not available.
What is the SMILES notation for CID 59359453?
The canonical SMILES for CID 59359453 is CCn1c2ccccc2c2cc(-c3o[c-]c4c3c3ccccc3n3ccnc43)ccc21.[Ir].
What is the InChIKey of CID 59359453?
The InChIKey is FFKMUKHIKYATQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N3O.Ir/c1-2-29-22-9-5-3-7-18(22)20-15-17(11-12-24(20)29)26-25-19-8-4-6-10-23(19)30-14-13-28-27(30)21(25)16-31-26;/h3-15H,2H2,1H3;/q-1;.
What are the key properties of CID 59359453?
CID 59359453 has a molecular weight of 592.68 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359453 is sourced from PubChem (CID 59359453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).