2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)

C51H54IrN3S — CID 58914262

IUPAC2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)
SMILESCCCCCCc1cc(-c2ccc(-c3sc(C)cc3CCCCCC)cn2)[c-]cc1C.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H38NS.2C11H8N.Ir/c1-5-7-9-11-13-24-20-25(16-15-22(24)3)28-18-17-27(21-30-28)29-26(19-23(4)31-29)14-12-10-8-6-2;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h15,17-21H,5-14H2,1-4H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyHEASKUMGQDIKGF-UHFFFAOYSA-N
MW933.30 g/mol
LogP14.23
Rot. Bonds14

About 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)

2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 58914262) has the molecular formula C51H54IrN3S and a molecular weight of 933.30 g/mol. Its IUPAC name is 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

Compound Name2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)
PubChem CID58914262
Molecular FormulaC51H54IrN3S
Molecular Weight933.30 g/mol
Exact Mass933.37
IUPAC Name2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)
SMILESCCCCCCc1cc(-c2ccc(-c3sc(C)cc3CCCCCC)cn2)[c-]cc1C.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H38NS.2C11H8N.Ir/c1-5-7-9-11-13-24-20-25(16-15-22(24)3)28-18-17-27(21-30-28)29-26(19-23(4)31-29)14-12-10-8-6-2;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h15,17-21H,5-14H2,1-4H3;2*1-6,8-9H;/q3*-1;+3
InChIKeyHEASKUMGQDIKGF-UHFFFAOYSA-N
XLogP14.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.30
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(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

(-)-(R)-2-(1-(2-(2-(pyrrolidin-1-yl)ethyl)benzo[b]thiophen-3-yl)ethyl)pyridine
CID 11508317
2,6-Dipyridin-2-yl-4-thiophen-2-ylpyridine
CID 850136
2-Pyridin-4-yl-4,6-dithiophen-2-ylpyridine
CID 16750521
(5-Pyridin-3-ylthiophen-2-yl)methanamine;bis((5-pyridin-3-ylthiophen-2-yl)methanimine)
CID 44388657
2-Pyridin-4-yl-6-thiophen-2-yl-4-thiophen-3-ylpyridine
CID 44423805
4-Pyridin-3-yl-2-pyridin-4-yl-6-thiophen-2-ylpyridine
CID 44423808
2,4-Dipyridin-4-yl-6-thiophen-3-ylpyridine
CID 44423809
2-Pyridin-4-yl-4-thiophen-2-yl-6-thiophen-3-ylpyridine
CID 44423832
2-Pyridin-4-yl-4,6-di(thiophen-3-yl)pyridine
CID 44423833
2,2':6',2''-Terpyridine, 4'-(3-thienyl)-
CID 11329896
1-Thiophen-3-yl-9-[6-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)hexyl]pyrido[3,4-b]indole
CID 71539239
1-Thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539331

Frequently Asked Questions

What is the IUPAC name of 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)?
The IUPAC name of 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine) (CID 58914262) is 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine).
What is the SMILES notation for 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)?
The canonical SMILES for 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine) is CCCCCCc1cc(-c2ccc(-c3sc(C)cc3CCCCCC)cn2)[c-]cc1C.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)?
The InChIKey is HEASKUMGQDIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38NS.2C11H8N.Ir/c1-5-7-9-11-13-24-20-25(16-15-22(24)3)28-18-17-27(21-30-28)29-26(19-23(4)31-29)14-12-10-8-6-2;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h15,17-21H,5-14H2,1-4H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine)?
2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 933.30 g/mol, XLogP of 14.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hexyl-4-methylbenzene-6-id-1-yl)-5-(3-hexyl-5-methylthiophen-2-yl)pyridine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 58914262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).