iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate

C34H25BF4IrN5 — CID 73330359

IUPACiridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate
SMILESF[B-](F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C12H9N3.2C11H8N.BF4.Ir/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)5;/h1-8H,(H,14,15);2*1-6,8-9H;;/q;3*-1;+3
InChIKeyXFJOVTHNZJZWRV-UHFFFAOYSA-N
MW782.63 g/mol
LogP9.02
Rot. Bonds3

About iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate

iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate (PubChem CID 73330359) has the molecular formula C34H25BF4IrN5 and a molecular weight of 782.63 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate
PubChem CID73330359
Molecular FormulaC34H25BF4IrN5
Molecular Weight782.63 g/mol
Exact Mass783.18
IUPAC Nameiridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate
SMILESF[B-](F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C12H9N3.2C11H8N.BF4.Ir/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)5;/h1-8H,(H,14,15);2*1-6,8-9H;;/q;3*-1;+3
InChIKeyXFJOVTHNZJZWRV-UHFFFAOYSA-N
XLogP9.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.63
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate (CID 73330359) is iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate is F[B-](F)(F)F.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[nH]2)nc1.
What is the InChIKey of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate?
The InChIKey is XFJOVTHNZJZWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3.2C11H8N.BF4.Ir/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)5;/h1-8H,(H,14,15);2*1-6,8-9H;;/q;3*-1;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate?
iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate has a molecular weight of 782.63 g/mol, XLogP of 9.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;tetrafluoroborate is sourced from PubChem (CID 73330359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).