4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)

C51H39IrN8O4- — CID 25033486

IUPAC4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)
SMILESCOc1ccc(-n2nc3ccccc3n2)c2ccccc12.COc1ccc(-n2nc3ccccc3n2)c2ccccc12.Cc1nn(-c2ccccc2)c([O-])c1C(=O)c1ccccc1.[Ir]
InChIInChI=1S/2C17H13N3O.C17H14N2O2.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14;/h2*2-11H,1H3;2-11,21H,1H3;/p-1
InChIKeySSGFJGWMDVFRFT-UHFFFAOYSA-M
MW1020.14 g/mol
LogP9.65
Rot. Bonds7

About 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)

4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole) (PubChem CID 25033486) has the molecular formula C51H39IrN8O4- and a molecular weight of 1020.14 g/mol. Its IUPAC name is 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole).

Molecular Properties

Compound Name4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)
PubChem CID25033486
Molecular FormulaC51H39IrN8O4-
Molecular Weight1020.14 g/mol
Exact Mass1020.27
IUPAC Name4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)
SMILESCOc1ccc(-n2nc3ccccc3n2)c2ccccc12.COc1ccc(-n2nc3ccccc3n2)c2ccccc12.Cc1nn(-c2ccccc2)c([O-])c1C(=O)c1ccccc1.[Ir]
InChIInChI=1S/2C17H13N3O.C17H14N2O2.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14;/h2*2-11H,1H3;2-11,21H,1H3;/p-1
InChIKeySSGFJGWMDVFRFT-UHFFFAOYSA-M
XLogP9.65
TPSA137.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.14
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)?
The IUPAC name of 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole) (CID 25033486) is 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole).
What is the SMILES notation for 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)?
The canonical SMILES for 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole) is COc1ccc(-n2nc3ccccc3n2)c2ccccc12.COc1ccc(-n2nc3ccccc3n2)c2ccccc12.Cc1nn(-c2ccccc2)c([O-])c1C(=O)c1ccccc1.[Ir].
What is the InChIKey of 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)?
The InChIKey is SSGFJGWMDVFRFT-UHFFFAOYSA-M. The full InChI is InChI=1S/2C17H13N3O.C17H14N2O2.Ir/c2*1-21-17-11-10-16(12-6-2-3-7-13(12)17)20-18-14-8-4-5-9-15(14)19-20;1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14;/h2*2-11H,1H3;2-11,21H,1H3;/p-1.
What are the key properties of 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole)?
4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole) has a molecular weight of 1020.14 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-3-methyl-1-phenylpyrazol-5-olate;iridium;bis(2-(4-methoxynaphthalen-1-yl)benzotriazole) is sourced from PubChem (CID 25033486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).