bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)

C42H24F4IrN7O6 — CID 22494991

IUPACbis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)
SMILESN#Cc1c(F)ccc(-c2ccccn2)c1F.N#Cc1c(F)ccc(-c2ccccn2)c1F.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C12H6F2N2.3C6H5NO2.Ir/c2*13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;3*8-6(9)5-3-1-2-4-7-5;/h2*1-6H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
InChIKeyCDYTTWLYGMTYCE-UHFFFAOYSA-K
MW990.91 g/mol
LogP4.13
Rot. Bonds5

About bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)

bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate) (PubChem CID 22494991) has the molecular formula C42H24F4IrN7O6 and a molecular weight of 990.91 g/mol. Its IUPAC name is bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate).

Molecular Properties

Compound Namebis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)
PubChem CID22494991
Molecular FormulaC42H24F4IrN7O6
Molecular Weight990.91 g/mol
Exact Mass991.14
IUPAC Namebis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)
SMILESN#Cc1c(F)ccc(-c2ccccn2)c1F.N#Cc1c(F)ccc(-c2ccccn2)c1F.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C12H6F2N2.3C6H5NO2.Ir/c2*13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;3*8-6(9)5-3-1-2-4-7-5;/h2*1-6H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
InChIKeyCDYTTWLYGMTYCE-UHFFFAOYSA-K
XLogP4.13
TPSA232.42 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.91
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)?
The IUPAC name of bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate) (CID 22494991) is bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate).
What is the SMILES notation for bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)?
The canonical SMILES for bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate) is N#Cc1c(F)ccc(-c2ccccn2)c1F.N#Cc1c(F)ccc(-c2ccccn2)c1F.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)?
The InChIKey is CDYTTWLYGMTYCE-UHFFFAOYSA-K. The full InChI is InChI=1S/2C12H6F2N2.3C6H5NO2.Ir/c2*13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;3*8-6(9)5-3-1-2-4-7-5;/h2*1-6H;3*1-4H,(H,8,9);/q;;;;;+3/p-3.
What are the key properties of bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate)?
bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate) has a molecular weight of 990.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-difluoro-3-pyridin-2-ylbenzonitrile);iridium(3+);tris(pyridine-2-carboxylate) is sourced from PubChem (CID 22494991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).