1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate

C36H29F6IrN5P — CID 73330353

IUPAC1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate
SMILESCCn1c(-c2ccccn2)nc2ccccc21.F[P-](F)(F)(F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H13N3.2C11H8N.F6P.Ir/c1-2-17-13-9-4-3-7-11(13)16-14(17)12-8-5-6-10-15-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2,3,4,5)6;/h3-10H,2H2,1H3;2*1-6,8-9H;;/q;3*-1;+3
InChIKeyNCLWZQIDTNIKJB-UHFFFAOYSA-N
MW868.84 g/mol
LogP11.60
Rot. Bonds4

About 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate

1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate (PubChem CID 73330353) has the molecular formula C36H29F6IrN5P and a molecular weight of 868.84 g/mol. Its IUPAC name is 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate.

Molecular Properties

Compound Name1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate
PubChem CID73330353
Molecular FormulaC36H29F6IrN5P
Molecular Weight868.84 g/mol
Exact Mass869.17
IUPAC Name1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate
SMILESCCn1c(-c2ccccn2)nc2ccccc21.F[P-](F)(F)(F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H13N3.2C11H8N.F6P.Ir/c1-2-17-13-9-4-3-7-11(13)16-14(17)12-8-5-6-10-15-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2,3,4,5)6;/h3-10H,2H2,1H3;2*1-6,8-9H;;/q;3*-1;+3
InChIKeyNCLWZQIDTNIKJB-UHFFFAOYSA-N
XLogP11.60
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.84
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate?
The IUPAC name of 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate (CID 73330353) is 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate.
What is the SMILES notation for 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate?
The canonical SMILES for 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate is CCn1c(-c2ccccn2)nc2ccccc21.F[P-](F)(F)(F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate?
The InChIKey is NCLWZQIDTNIKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3.2C11H8N.F6P.Ir/c1-2-17-13-9-4-3-7-11(13)16-14(17)12-8-5-6-10-15-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2,3,4,5)6;/h3-10H,2H2,1H3;2*1-6,8-9H;;/q;3*-1;+3.
What are the key properties of 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate?
1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate has a molecular weight of 868.84 g/mol, XLogP of 11.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);hexafluorophosphate is sourced from PubChem (CID 73330353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).