2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole

C47H34IrN2O-2 — CID 153493004

IUPAC2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
SMILESCc1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)cc1C.[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1noc2ccccc12
InChIInChI=1S/C25H14NO.C22H20N.Ir/c1-2-9-19-17(7-1)18-8-3-4-10-20(18)23-15-16(13-14-21(19)23)25-22-11-5-6-12-24(22)27-26-25;1-14-12-20(23-13-15(14)2)18-10-7-9-17-16-8-5-6-11-19(16)22(3,4)21(17)18;/h1-12,14-15H;5-9,11-13H,1-4H3;/q2*-1;
InChIKeyZNAKLXALXIMEKG-UHFFFAOYSA-N
MW835.02 g/mol
LogP12.22
Rot. Bonds2

About 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole

2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole (PubChem CID 153493004) has the molecular formula C47H34IrN2O-2 and a molecular weight of 835.02 g/mol. Its IUPAC name is 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
PubChem CID153493004
Molecular FormulaC47H34IrN2O-2
Molecular Weight835.02 g/mol
Exact Mass835.23
IUPAC Name2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
SMILESCc1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)cc1C.[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1noc2ccccc12
InChIInChI=1S/C25H14NO.C22H20N.Ir/c1-2-9-19-17(7-1)18-8-3-4-10-20(18)23-15-16(13-14-21(19)23)25-22-11-5-6-12-24(22)27-26-25;1-14-12-20(23-13-15(14)2)18-10-7-9-17-16-8-5-6-11-19(16)22(3,4)21(17)18;/h1-12,14-15H;5-9,11-13H,1-4H3;/q2*-1;
InChIKeyZNAKLXALXIMEKG-UHFFFAOYSA-N
XLogP12.22
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.02
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
2-Fluoro-4-methyl-3-(3-pyridin-4-yl-1,2-benzoxazol-6-yl)benzamide
CID 69538983
3-Fluoro-4-methyl-2-(3-pyridin-4-yl-1,2-benzoxazol-6-yl)benzamide
CID 69538989
2-[4-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(4-pyrrol-1-ylphenyl)ethanone
CID 147734047
iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
CID 153493050
2-Methyl-3-[2-methyl-3-(2-methylpyridin-1-ium-1-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
CID 170397593
2-Methyl-3-[2-methyl-3-(3-methylisoquinolin-2-ium-2-yl)-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-2-ium
CID 170397615
US20240190854, Example 84
CID 164915333
US20240190854, Example 36
CID 164915340
US20240190854, Example 92
CID 164915360
US20240190854, Example 49
CID 164915384

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?
The IUPAC name of 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole (CID 153493004) is 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole.
What is the SMILES notation for 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?
The canonical SMILES for 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole is Cc1cnc(-c2[c-]ccc3c2C(C)(C)c2ccccc2-3)cc1C.[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1noc2ccccc12.
What is the InChIKey of 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?
The InChIKey is ZNAKLXALXIMEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14NO.C22H20N.Ir/c1-2-9-19-17(7-1)18-8-3-4-10-20(18)23-15-16(13-14-21(19)23)25-22-11-5-6-12-24(22)27-26-25;1-14-12-20(23-13-15(14)2)18-10-7-9-17-16-8-5-6-11-19(16)22(3,4)21(17)18;/h1-12,14-15H;5-9,11-13H,1-4H3;/q2*-1;.
What are the key properties of 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?
2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole has a molecular weight of 835.02 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-4,5-dimethylpyridine;iridium;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 153493004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).