CID 59358281

C40H22IrN5S2- — CID 59358281

IUPAC—
SMILES[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12
InChIInChI=1S/C40H22N5S2.Ir/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)43(30)37-20-19-36(46-37)24-17-18-34-29(23-24)38-39(35-21-22-41-45(34)35)47-40(42-38)44-32-15-7-3-11-27(32)28-12-4-8-16-33(28)44;/h1-17,19-23H;/q-1;
InChIKeyVQDWFWNHSLLLOS-UHFFFAOYSA-N
MW829.00 g/mol
LogP10.82
Rot. Bonds3

About CID 59358281

CID 59358281 (PubChem CID 59358281) has the molecular formula C40H22IrN5S2- and a molecular weight of 829.00 g/mol.

Molecular Properties

Compound NameCID 59358281
PubChem CID59358281
Molecular FormulaC40H22IrN5S2-
Molecular Weight829.00 g/mol
Exact Mass829.10
IUPAC Name—
SMILES[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12
InChIInChI=1S/C40H22N5S2.Ir/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)43(30)37-20-19-36(46-37)24-17-18-34-29(23-24)38-39(35-21-22-41-45(34)35)47-40(42-38)44-32-15-7-3-11-27(32)28-12-4-8-16-33(28)44;/h1-17,19-23H;/q-1;
InChIKeyVQDWFWNHSLLLOS-UHFFFAOYSA-N
XLogP10.82
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.00
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 59358281 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 59358281?
The IUPAC name of CID 59358281 (CID 59358281) is not available.
What is the SMILES notation for CID 59358281?
The canonical SMILES for CID 59358281 is [Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3nc(-n4c5ccccc5c5ccccc54)sc3c3ccnn3c12.
What is the InChIKey of CID 59358281?
The InChIKey is VQDWFWNHSLLLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N5S2.Ir/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)43(30)37-20-19-36(46-37)24-17-18-34-29(23-24)38-39(35-21-22-41-45(34)35)47-40(42-38)44-32-15-7-3-11-27(32)28-12-4-8-16-33(28)44;/h1-17,19-23H;/q-1;.
What are the key properties of CID 59358281?
CID 59358281 has a molecular weight of 829.00 g/mol, XLogP of 10.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358281 is sourced from PubChem (CID 59358281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).