CID 59358649

C37H20IrN3OS- — CID 59358649

IUPAC—
SMILES[Ir].[c-]1cccc2c3ccsc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12
InChIInChI=1S/C37H20N3OS.Ir/c1-4-10-31-25(8-1)28-19-22(30-21-38-40-33-11-5-2-7-24(33)27-17-18-42-37(27)36(30)40)13-15-32(28)39(31)23-14-16-35-29(20-23)26-9-3-6-12-34(26)41-35;/h1-10,12-21H;/q-1;
InChIKeyZCXNUNDBCXEHLH-UHFFFAOYSA-N
MW746.87 g/mol
LogP10.16
Rot. Bonds2

About CID 59358649

CID 59358649 (PubChem CID 59358649) has the molecular formula C37H20IrN3OS- and a molecular weight of 746.87 g/mol.

Molecular Properties

Compound NameCID 59358649
PubChem CID59358649
Molecular FormulaC37H20IrN3OS-
Molecular Weight746.87 g/mol
Exact Mass747.10
IUPAC Name—
SMILES[Ir].[c-]1cccc2c3ccsc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12
InChIInChI=1S/C37H20N3OS.Ir/c1-4-10-31-25(8-1)28-19-22(30-21-38-40-33-11-5-2-7-24(33)27-17-18-42-37(27)36(30)40)13-15-32(28)39(31)23-14-16-35-29(20-23)26-9-3-6-12-34(26)41-35;/h1-10,12-21H;/q-1;
InChIKeyZCXNUNDBCXEHLH-UHFFFAOYSA-N
XLogP10.16
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 59358649 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 59358649?
The IUPAC name of CID 59358649 (CID 59358649) is not available.
What is the SMILES notation for CID 59358649?
The canonical SMILES for CID 59358649 is [Ir].[c-]1cccc2c3ccsc3c3c(-c4ccc5c(c4)c4ccccc4n5-c4ccc5oc6ccccc6c5c4)cnn3c12.
What is the InChIKey of CID 59358649?
The InChIKey is ZCXNUNDBCXEHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N3OS.Ir/c1-4-10-31-25(8-1)28-19-22(30-21-38-40-33-11-5-2-7-24(33)27-17-18-42-37(27)36(30)40)13-15-32(28)39(31)23-14-16-35-29(20-23)26-9-3-6-12-34(26)41-35;/h1-10,12-21H;/q-1;.
What are the key properties of CID 59358649?
CID 59358649 has a molecular weight of 746.87 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358649 is sourced from PubChem (CID 59358649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).