5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine

C42H36IrN2-2 — CID 172506483

IUPAC5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
SMILESCc1c[c-]c(-c2ccc(CC(C)(C)C)cn2)cc1.[Ir].[c-]1cc(-c2cc3ccccc3c3ccccc23)ccc1-c1ccccn1
InChIInChI=1S/C25H16N.C17H20N.Ir/c1-2-8-21-20(7-1)17-24(23-10-4-3-9-22(21)23)18-12-14-19(15-13-18)25-11-5-6-16-26-25;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h1-14,16-17H;5-8,10,12H,11H2,1-4H3;/q2*-1;
InChIKeyPRIBODAYDNIUPC-UHFFFAOYSA-N
MW760.98 g/mol
LogP10.97
Rot. Bonds4

About 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine

5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine (PubChem CID 172506483) has the molecular formula C42H36IrN2-2 and a molecular weight of 760.98 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
PubChem CID172506483
Molecular FormulaC42H36IrN2-2
Molecular Weight760.98 g/mol
Exact Mass761.25
IUPAC Name5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
SMILESCc1c[c-]c(-c2ccc(CC(C)(C)C)cn2)cc1.[Ir].[c-]1cc(-c2cc3ccccc3c3ccccc23)ccc1-c1ccccn1
InChIInChI=1S/C25H16N.C17H20N.Ir/c1-2-8-21-20(7-1)17-24(23-10-4-3-9-22(21)23)18-12-14-19(15-13-18)25-11-5-6-16-26-25;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h1-14,16-17H;5-8,10,12H,11H2,1-4H3;/q2*-1;
InChIKeyPRIBODAYDNIUPC-UHFFFAOYSA-N
XLogP10.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.98
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine 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;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506649
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506655
3,3-dimethyl-N-pyridin-2-ylbutan-1-imine;iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;5-methyl-2-pyridin-2-ylpyridine
CID 165160879
CID 165037475
CID 165037475
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine
CID 160791944
4-tert-butyl-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172506456
2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 162708867
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
CID 166044054
CID 166044054

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine?
The IUPAC name of 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine (CID 172506483) is 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2ccc(CC(C)(C)C)cn2)cc1.[Ir].[c-]1cc(-c2cc3ccccc3c3ccccc23)ccc1-c1ccccn1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine?
The InChIKey is PRIBODAYDNIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N.C17H20N.Ir/c1-2-8-21-20(7-1)17-24(23-10-4-3-9-22(21)23)18-12-14-19(15-13-18)25-11-5-6-16-26-25;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h1-14,16-17H;5-8,10,12H,11H2,1-4H3;/q2*-1;.
What are the key properties of 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine?
5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine has a molecular weight of 760.98 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 172506483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).