6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine

C47H39IrN3-2 — CID 171766322

IUPAC6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine
SMILESCc1cnc2cc(-c3cc(-c4cc(-c5ccccn5)[c-]cc4C)cc(C(C)(C)C)c3)c3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H31N2.C11H8N.Ir/c1-23-16-33-30-11-7-6-10-29(30)32(21-35(33)38-22-23)27-17-26(18-28(19-27)36(3,4)5)31-20-25(14-13-24(31)2)34-12-8-9-15-37-34;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-13,15-22H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyAYTDWKLCYVFTAT-UHFFFAOYSA-N
MW838.07 g/mol
LogP12.04
Rot. Bonds4

About 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine

6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine (PubChem CID 171766322) has the molecular formula C47H39IrN3-2 and a molecular weight of 838.07 g/mol. Its IUPAC name is 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine.

Molecular Properties

Compound Name6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine
PubChem CID171766322
Molecular FormulaC47H39IrN3-2
Molecular Weight838.07 g/mol
Exact Mass838.28
IUPAC Name6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine
SMILESCc1cnc2cc(-c3cc(-c4cc(-c5ccccn5)[c-]cc4C)cc(C(C)(C)C)c3)c3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H31N2.C11H8N.Ir/c1-23-16-33-30-11-7-6-10-29(30)32(21-35(33)38-22-23)27-17-26(18-28(19-27)36(3,4)5)31-20-25(14-13-24(31)2)34-12-8-9-15-37-34;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-13,15-22H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyAYTDWKLCYVFTAT-UHFFFAOYSA-N
XLogP12.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.07
LogP ≤ 512.04
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 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine 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

iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine
CID 171766422
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
CID 169017950
iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine
CID 171766173
6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylphenyl)phenyl]-8-methylbenzo[f]quinoline
CID 171766132
2-methyl-6-[3-methyl-5-(2-methyl-5-pyridin-2-ylphenyl)phenyl]benzo[f]quinoline
CID 171766184
2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine
CID 171766330
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 170655069
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
CID 171751522
8-methyl-6-[3-(2-methyl-5-pyridin-2-ylphenyl)-5-pyridin-2-ylphenyl]benzo[f]quinoline
CID 171766128
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624

Frequently Asked Questions

What is the IUPAC name of 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine?
The IUPAC name of 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine (CID 171766322) is 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine.
What is the SMILES notation for 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine?
The canonical SMILES for 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine is Cc1cnc2cc(-c3cc(-c4cc(-c5ccccn5)[c-]cc4C)cc(C(C)(C)C)c3)c3ccccc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine?
The InChIKey is AYTDWKLCYVFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2.C11H8N.Ir/c1-23-16-33-30-11-7-6-10-29(30)32(21-35(33)38-22-23)27-17-26(18-28(19-27)36(3,4)5)31-20-25(14-13-24(31)2)34-12-8-9-15-37-34;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-13,15-22H,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine?
6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine has a molecular weight of 838.07 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 171766322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).