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

C34H26BrIrN5+ — CID 73330352

IUPACiridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide
SMILESBr.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C12H9N3.2C11H8N.BrH.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;;/h1-8H,(H,14,15);2*1-6,8-9H;1H;/q;2*-1;;+3
InChIKeyPOPDQEUPDITCRZ-UHFFFAOYSA-N
MW776.74 g/mol
LogP8.30
Rot. Bonds3

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

iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide (PubChem CID 73330352) has the molecular formula C34H26BrIrN5+ and a molecular weight of 776.74 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide
PubChem CID73330352
Molecular FormulaC34H26BrIrN5+
Molecular Weight776.74 g/mol
Exact Mass776.10
IUPAC Nameiridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide
SMILESBr.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/C12H9N3.2C11H8N.BrH.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;;/h1-8H,(H,14,15);2*1-6,8-9H;1H;/q;2*-1;;+3
InChIKeyPOPDQEUPDITCRZ-UHFFFAOYSA-N
XLogP8.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.74
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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;hydrobromide?
The IUPAC name of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide (CID 73330352) is iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide.
What is the SMILES notation for iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide?
The canonical SMILES for iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide is Br.[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;hydrobromide?
The InChIKey is POPDQEUPDITCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3.2C11H8N.BrH.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;;/h1-8H,(H,14,15);2*1-6,8-9H;1H;/q;2*-1;;+3.
What are the key properties of iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide?
iridium(3+);bis(2-phenylpyridine);2-pyridin-2-yl-1H-benzimidazole;hydrobromide has a molecular weight of 776.74 g/mol, XLogP of 8.30, 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;hydrobromide is sourced from PubChem (CID 73330352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).