2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium

C53H50IrN2-2 — CID 169048467

IUPAC2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cc(-c3ccccc3-c3cc(C)cc(CCc4c[c-]c(-c5ccc(C(C)(C)C)cn5)cc4)c3)cc2)cc1-c1ccc(C2CCCC2)cc1.[Ir]
InChIInChI=1S/C53H50N2.Ir/c1-36-30-39(15-14-38-16-18-44(19-17-38)51-29-28-47(35-55-51)53(3,4)5)32-46(31-36)49-13-9-8-12-48(49)42-24-26-45(27-25-42)52-33-50(37(2)34-54-52)43-22-20-41(21-23-43)40-10-6-7-11-40;/h8-9,12-13,16-18,20-26,28-35,40H,6-7,10-11,14-15H2,1-5H3;/q-2;/i2D3;
InChIKeyVDVFGWQRUFGEJG-MUTAZJQDSA-N
MW910.23 g/mol
LogP13.77
Rot. Bonds10

About 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium

2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 169048467) has the molecular formula C53H50IrN2-2 and a molecular weight of 910.23 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

Compound Name2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium
PubChem CID169048467
Molecular FormulaC53H50IrN2-2
Molecular Weight910.23 g/mol
Exact Mass910.38
IUPAC Name2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cc(-c3ccccc3-c3cc(C)cc(CCc4c[c-]c(-c5ccc(C(C)(C)C)cn5)cc4)c3)cc2)cc1-c1ccc(C2CCCC2)cc1.[Ir]
InChIInChI=1S/C53H50N2.Ir/c1-36-30-39(15-14-38-16-18-44(19-17-38)51-29-28-47(35-55-51)53(3,4)5)32-46(31-36)49-13-9-8-12-48(49)42-24-26-45(27-25-42)52-33-50(37(2)34-54-52)43-22-20-41(21-23-43)40-10-6-7-11-40;/h8-9,12-13,16-18,20-26,28-35,40H,6-7,10-11,14-15H2,1-5H3;/q-2;/i2D3;
InChIKeyVDVFGWQRUFGEJG-MUTAZJQDSA-N
XLogP13.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.23
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium 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

2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)phenyl]ethyl]-5-methylphenyl]phenyl]phenyl]-4-(4-cyclohexylphenyl)-5-methylpyridine
CID 169048591
2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclohexyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-methylphenyl]ethyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
CID 169048602
4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 169048563
4-[4-(1-deuteriocyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 169048526
5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 169048649
2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine
CID 171404969
5-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-(5-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]phenyl]-3-methylbenzene-1,2-dicarbonitrile;iridium(3+)
CID 169297617
4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine
CID 169048532
2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
CID 140838680
iridium;4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 169048554
2-[4-[2-[3-[2-[4-[4-[4-(1-deuteriocyclopentyl)phenyl]-2-pyridinyl]phenyl]phenyl]-5-methylphenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine
CID 169048594
4-[2,6-dimethyl-4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 169048518

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium?
The IUPAC name of 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium (CID 169048467) is 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium.
What is the SMILES notation for 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium?
The canonical SMILES for 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium is [2H]C([2H])([2H])c1cnc(-c2[c-]cc(-c3ccccc3-c3cc(C)cc(CCc4c[c-]c(-c5ccc(C(C)(C)C)cn5)cc4)c3)cc2)cc1-c1ccc(C2CCCC2)cc1.[Ir].
What is the InChIKey of 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium?
The InChIKey is VDVFGWQRUFGEJG-MUTAZJQDSA-N. The full InChI is InChI=1S/C53H50N2.Ir/c1-36-30-39(15-14-38-16-18-44(19-17-38)51-29-28-47(35-55-51)53(3,4)5)32-46(31-36)49-13-9-8-12-48(49)42-24-26-45(27-25-42)52-33-50(37(2)34-54-52)43-22-20-41(21-23-43)40-10-6-7-11-40;/h8-9,12-13,16-18,20-26,28-35,40H,6-7,10-11,14-15H2,1-5H3;/q-2;/i2D3;.
What are the key properties of 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium?
2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 910.23 g/mol, XLogP of 13.77, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 169048467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).