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

C36H29BrIrN5 — CID 73330349

IUPAC1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide
SMILESCCn1c(-c2ccccn2)nc2ccccc21.[Br-].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H13N3.2C11H8N.BrH.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;;/h3-10H,2H2,1H3;2*1-6,8-9H;1H;/q;2*-1;;+3/p-1
InChIKeyGPPKMHOVWZRRBH-UHFFFAOYSA-M
MW803.78 g/mol
LogP5.22
Rot. Bonds4

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

1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide (PubChem CID 73330349) has the molecular formula C36H29BrIrN5 and a molecular weight of 803.78 g/mol. Its IUPAC name is 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide.

Molecular Properties

Compound Name1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide
PubChem CID73330349
Molecular FormulaC36H29BrIrN5
Molecular Weight803.78 g/mol
Exact Mass803.12
IUPAC Name1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide
SMILESCCn1c(-c2ccccn2)nc2ccccc21.[Br-].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H13N3.2C11H8N.BrH.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;;/h3-10H,2H2,1H3;2*1-6,8-9H;1H;/q;2*-1;;+3/p-1
InChIKeyGPPKMHOVWZRRBH-UHFFFAOYSA-M
XLogP5.22
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.78
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide?
The IUPAC name of 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide (CID 73330349) is 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide.
What is the SMILES notation for 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide?
The canonical SMILES for 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide is CCn1c(-c2ccccn2)nc2ccccc21.[Br-].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide?
The InChIKey is GPPKMHOVWZRRBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3.2C11H8N.BrH.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;;/h3-10H,2H2,1H3;2*1-6,8-9H;1H;/q;2*-1;;+3/p-1.
What are the key properties of 1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide?
1-ethyl-2-pyridin-2-ylbenzimidazole;iridium(3+);bis(2-phenylpyridine);bromide has a molecular weight of 803.78 g/mol, XLogP of 5.22, 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);bromide is sourced from PubChem (CID 73330349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).