tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)

C129H105Ir3N12 — CID 157105800

IUPACtris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)
SMILESCC(C)Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.CC(C)Cn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CC(C)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C21H19N2.6C11H8N.3Ir/c1-15(2)14-23-20-12-4-3-8-16(20)17-9-7-10-18(21(17)23)19-11-5-6-13-22-19;1-15(2)14-23-20-9-4-3-7-17(20)18-13-16(10-11-21(18)23)19-8-5-6-12-22-19;1-15(2)14-23-20-9-4-3-7-17(20)18-11-10-16(13-21(18)23)19-8-5-6-12-22-19;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h3*3-9,11-13,15H,14H2,1-2H3;6*1-6,8-9H;;;/q9*-1;3*+3
InChIKeyWJCIWVFVVFEPJB-UHFFFAOYSA-N
MW2399.99 g/mol
LogP31.22
Rot. Bonds15

About tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)

tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine) (PubChem CID 157105800) has the molecular formula C129H105Ir3N12 and a molecular weight of 2399.99 g/mol. Its IUPAC name is tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine).

Molecular Properties

Compound Nametris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)
PubChem CID157105800
Molecular FormulaC129H105Ir3N12
Molecular Weight2399.99 g/mol
Exact Mass2400.75
IUPAC Nametris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)
SMILESCC(C)Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.CC(C)Cn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CC(C)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C21H19N2.6C11H8N.3Ir/c1-15(2)14-23-20-12-4-3-8-16(20)17-9-7-10-18(21(17)23)19-11-5-6-13-22-19;1-15(2)14-23-20-9-4-3-7-17(20)18-13-16(10-11-21(18)23)19-8-5-6-12-22-19;1-15(2)14-23-20-9-4-3-7-17(20)18-11-10-16(13-21(18)23)19-8-5-6-12-22-19;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h3*3-9,11-13,15H,14H2,1-2H3;6*1-6,8-9H;;;/q9*-1;3*+3
InChIKeyWJCIWVFVVFEPJB-UHFFFAOYSA-N
XLogP31.22
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002399.99
LogP ≤ 531.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)?
The IUPAC name of tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine) (CID 157105800) is tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine).
What is the SMILES notation for tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)?
The canonical SMILES for tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine) is CC(C)Cn1c2c[c-]c(-c3ccccn3)cc2c2ccccc21.CC(C)Cn1c2ccccc2c2c[c-]c(-c3ccccn3)cc21.CC(C)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir+3].[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)?
The InChIKey is WJCIWVFVVFEPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H19N2.6C11H8N.3Ir/c1-15(2)14-23-20-12-4-3-8-16(20)17-9-7-10-18(21(17)23)19-11-5-6-13-22-19;1-15(2)14-23-20-9-4-3-7-17(20)18-13-16(10-11-21(18)23)19-8-5-6-12-22-19;1-15(2)14-23-20-9-4-3-7-17(20)18-11-10-16(13-21(18)23)19-8-5-6-12-22-19;6*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h3*3-9,11-13,15H,14H2,1-2H3;6*1-6,8-9H;;;/q9*-1;3*+3.
What are the key properties of tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine)?
tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine) has a molecular weight of 2399.99 g/mol, XLogP of 31.22, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium(3+));9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;9-(2-methylpropyl)-2-pyridin-2-yl-3H-carbazol-3-ide;9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;hexakis(2-phenylpyridine) is sourced from PubChem (CID 157105800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).