tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium

C57H36IrN3S3-3 — CID 23405266

IUPACtris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
SMILES[Ir].[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12
InChIInChI=1S/3C19H12NS.Ir/c3*1-2-6-14(7-3-1)16-10-11-17(20-13-16)19-12-15-8-4-5-9-18(15)21-19;/h3*1-11,13H;/q3*-1;
InChIKeyWTNKKVLZEBEVOX-UHFFFAOYSA-N
MW1051.35 g/mol
LogP16.29
Rot. Bonds6

About tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium

tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium (PubChem CID 23405266) has the molecular formula C57H36IrN3S3-3 and a molecular weight of 1051.35 g/mol. Its IUPAC name is tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium.

Molecular Properties

Compound Nametris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
PubChem CID23405266
Molecular FormulaC57H36IrN3S3-3
Molecular Weight1051.35 g/mol
Exact Mass1051.17
IUPAC Nametris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
SMILES[Ir].[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12
InChIInChI=1S/3C19H12NS.Ir/c3*1-2-6-14(7-3-1)16-10-11-17(20-13-16)19-12-15-8-4-5-9-18(15)21-19;/h3*1-11,13H;/q3*-1;
InChIKeyWTNKKVLZEBEVOX-UHFFFAOYSA-N
XLogP16.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.35
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 23593033
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59894021
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 60122378
Tris(2-(benzo(b)thiophen-2-yl)pyridineiridium(III)
CID 72655774
Fluoro-tris(5-methyl-2-pyridin-2-ylphenyl)-lambda4-sulfane
CID 144612442
Fluoro-tris(2-isoquinolin-1-ylphenyl)-lambda4-sulfane
CID 144731000
Fluoro-tris(2-pyridin-2-ylphenyl)-lambda4-sulfane
CID 145641236
CID 153277946
CID 153277946
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine
CID 157383910
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
CID 159046296
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;iridium(3+);methane
CID 159283759

Frequently Asked Questions

What is the IUPAC name of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium?
The IUPAC name of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium (CID 23405266) is tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium.
What is the SMILES notation for tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium?
The canonical SMILES for tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium is [Ir].[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.
What is the InChIKey of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium?
The InChIKey is WTNKKVLZEBEVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H12NS.Ir/c3*1-2-6-14(7-3-1)16-10-11-17(20-13-16)19-12-15-8-4-5-9-18(15)21-19;/h3*1-11,13H;/q3*-1;.
What are the key properties of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium?
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium has a molecular weight of 1051.35 g/mol, XLogP of 16.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium is sourced from PubChem (CID 23405266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).