iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid

C36H27IrN2O2S- — CID 91866100

IUPACiridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid
SMILESCc1cc(C)c(-c2cc[c-]c3c4ncsc4c4ccc(-c5ccccc5)cc4c23)c(C)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C30H22NS.C6H5NO2.Ir/c1-18-14-19(2)27(20(3)15-18)24-10-7-11-25-28(24)26-16-22(21-8-5-4-6-9-21)12-13-23(26)30-29(25)31-17-32-30;8-6(9)5-3-1-2-4-7-5;/h4-10,12-17H,1-3H3;1-4H,(H,8,9);/q-1;;
InChIKeyPHBHUOUSYHYIPR-UHFFFAOYSA-N
MW743.91 g/mol
LogP9.44
Rot. Bonds3

About iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid

iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid (PubChem CID 91866100) has the molecular formula C36H27IrN2O2S- and a molecular weight of 743.91 g/mol. Its IUPAC name is iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid
PubChem CID91866100
Molecular FormulaC36H27IrN2O2S-
Molecular Weight743.91 g/mol
Exact Mass744.14
IUPAC Nameiridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid
SMILESCc1cc(C)c(-c2cc[c-]c3c4ncsc4c4ccc(-c5ccccc5)cc4c23)c(C)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C30H22NS.C6H5NO2.Ir/c1-18-14-19(2)27(20(3)15-18)24-10-7-11-25-28(24)26-16-22(21-8-5-4-6-9-21)12-13-23(26)30-29(25)31-17-32-30;8-6(9)5-3-1-2-4-7-5;/h4-10,12-17H,1-3H3;1-4H,(H,8,9);/q-1;;
InChIKeyPHBHUOUSYHYIPR-UHFFFAOYSA-N
XLogP9.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid 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 iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid?
The IUPAC name of iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid (CID 91866100) is iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid is Cc1cc(C)c(-c2cc[c-]c3c4ncsc4c4ccc(-c5ccccc5)cc4c23)c(C)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid?
The InChIKey is PHBHUOUSYHYIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22NS.C6H5NO2.Ir/c1-18-14-19(2)27(20(3)15-18)24-10-7-11-25-28(24)26-16-22(21-8-5-4-6-9-21)12-13-23(26)30-29(25)31-17-32-30;8-6(9)5-3-1-2-4-7-5;/h4-10,12-17H,1-3H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid?
iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid has a molecular weight of 743.91 g/mol, XLogP of 9.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;9-phenyl-7-(2,4,6-trimethylphenyl)-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;pyridine-2-carboxylic acid is sourced from PubChem (CID 91866100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).