CID 59359457

C41H25IrN4S- — CID 59359457

IUPAC—
SMILES[Ir].[c-]1cn(-c2ccccc2)c2c1c1nccn1c1sc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)cc21
InChIInChI=1S/C41H25N4S.Ir/c1-3-12-30(13-4-1)43-22-20-33-39(43)35-26-38(46-41(35)44-23-21-42-40(33)44)29-11-9-10-27(24-29)28-18-19-37-34(25-28)32-16-7-8-17-36(32)45(37)31-14-5-2-6-15-31;/h1-19,21-26H;/q-1;
InChIKeyIEDQOGRCOSZZFR-UHFFFAOYSA-N
MW797.96 g/mol
LogP10.72
Rot. Bonds4

About CID 59359457

CID 59359457 (PubChem CID 59359457) has the molecular formula C41H25IrN4S- and a molecular weight of 797.96 g/mol.

Molecular Properties

Compound NameCID 59359457
PubChem CID59359457
Molecular FormulaC41H25IrN4S-
Molecular Weight797.96 g/mol
Exact Mass798.14
IUPAC Name—
SMILES[Ir].[c-]1cn(-c2ccccc2)c2c1c1nccn1c1sc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)cc21
InChIInChI=1S/C41H25N4S.Ir/c1-3-12-30(13-4-1)43-22-20-33-39(43)35-26-38(46-41(35)44-23-21-42-40(33)44)29-11-9-10-27(24-29)28-18-19-37-34(25-28)32-16-7-8-17-36(32)45(37)31-14-5-2-6-15-31;/h1-19,21-26H;/q-1;
InChIKeyIEDQOGRCOSZZFR-UHFFFAOYSA-N
XLogP10.72
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.96
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 59359457 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 59359457?
The IUPAC name of CID 59359457 (CID 59359457) is not available.
What is the SMILES notation for CID 59359457?
The canonical SMILES for CID 59359457 is [Ir].[c-]1cn(-c2ccccc2)c2c1c1nccn1c1sc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)cc21.
What is the InChIKey of CID 59359457?
The InChIKey is IEDQOGRCOSZZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N4S.Ir/c1-3-12-30(13-4-1)43-22-20-33-39(43)35-26-38(46-41(35)44-23-21-42-40(33)44)29-11-9-10-27(24-29)28-18-19-37-34(25-28)32-16-7-8-17-36(32)45(37)31-14-5-2-6-15-31;/h1-19,21-26H;/q-1;.
What are the key properties of CID 59359457?
CID 59359457 has a molecular weight of 797.96 g/mol, XLogP of 10.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359457 is sourced from PubChem (CID 59359457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).