iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride

C42H29ClIrN5 — CID 73330350

IUPACiridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride
SMILES[Cl-].[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/2C15H10N.C12H9N3.ClH.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;/h2*1-6,8-11H;1-8H,(H,14,15);1H;/q2*-1;;;+3/p-1
InChIKeyKUDIXYQNKKWVBO-UHFFFAOYSA-M
MW831.40 g/mol
LogP7.03
Rot. Bonds3

About iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride

iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride (PubChem CID 73330350) has the molecular formula C42H29ClIrN5 and a molecular weight of 831.40 g/mol. Its IUPAC name is iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride.

Molecular Properties

Compound Nameiridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride
PubChem CID73330350
Molecular FormulaC42H29ClIrN5
Molecular Weight831.40 g/mol
Exact Mass831.17
IUPAC Nameiridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride
SMILES[Cl-].[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/2C15H10N.C12H9N3.ClH.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;/h2*1-6,8-11H;1-8H,(H,14,15);1H;/q2*-1;;;+3/p-1
InChIKeyKUDIXYQNKKWVBO-UHFFFAOYSA-M
XLogP7.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.40
LogP ≤ 57.03
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-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride?
The IUPAC name of iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride (CID 73330350) is iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride.
What is the SMILES notation for iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride?
The canonical SMILES for iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride is [Cl-].[Ir+3].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.c1ccc(-c2nc3ccccc3[nH]2)nc1.
What is the InChIKey of iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride?
The InChIKey is KUDIXYQNKKWVBO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H10N.C12H9N3.ClH.Ir/c2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;;/h2*1-6,8-11H;1-8H,(H,14,15);1H;/q2*-1;;;+3/p-1.
What are the key properties of iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride?
iridium(3+);bis(2-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride has a molecular weight of 831.40 g/mol, XLogP of 7.03, 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-phenylquinoline);2-pyridin-2-yl-1H-benzimidazole;chloride is sourced from PubChem (CID 73330350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).