bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)

C42H26F4IrN4O4+ — CID 157325637

IUPACbis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)
SMILESO=C([O-])C1(c2ccc(F)cc2)Nc2ccccc2N=C1c1ccc(F)cc1.O=C([O-])C1(c2ccc(F)cc2)Nc2ccccc2N=C1c1ccc(F)cc1.[Ir+3]
InChIInChI=1S/2C21H14F2N2O2.Ir/c2*22-15-9-5-13(6-10-15)19-21(20(26)27,14-7-11-16(23)12-8-14)25-18-4-2-1-3-17(18)24-19;/h2*1-12,25H,(H,26,27);/q;;+3/p-2
InChIKeyBERJZCNISREQJL-UHFFFAOYSA-L
MW918.90 g/mol
LogP6.31
Rot. Bonds6

About bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)

bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+) (PubChem CID 157325637) has the molecular formula C42H26F4IrN4O4+ and a molecular weight of 918.90 g/mol. Its IUPAC name is bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+).

Molecular Properties

Compound Namebis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)
PubChem CID157325637
Molecular FormulaC42H26F4IrN4O4+
Molecular Weight918.90 g/mol
Exact Mass919.15
IUPAC Namebis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)
SMILESO=C([O-])C1(c2ccc(F)cc2)Nc2ccccc2N=C1c1ccc(F)cc1.O=C([O-])C1(c2ccc(F)cc2)Nc2ccccc2N=C1c1ccc(F)cc1.[Ir+3]
InChIInChI=1S/2C21H14F2N2O2.Ir/c2*22-15-9-5-13(6-10-15)19-21(20(26)27,14-7-11-16(23)12-8-14)25-18-4-2-1-3-17(18)24-19;/h2*1-12,25H,(H,26,27);/q;;+3/p-2
InChIKeyBERJZCNISREQJL-UHFFFAOYSA-L
XLogP6.31
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.90
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)?
The IUPAC name of bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+) (CID 157325637) is bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+).
What is the SMILES notation for bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)?
The canonical SMILES for bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+) is O=C([O-])C1(c2ccc(F)cc2)Nc2ccccc2N=C1c1ccc(F)cc1.O=C([O-])C1(c2ccc(F)cc2)Nc2ccccc2N=C1c1ccc(F)cc1.[Ir+3].
What is the InChIKey of bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)?
The InChIKey is BERJZCNISREQJL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H14F2N2O2.Ir/c2*22-15-9-5-13(6-10-15)19-21(20(26)27,14-7-11-16(23)12-8-14)25-18-4-2-1-3-17(18)24-19;/h2*1-12,25H,(H,26,27);/q;;+3/p-2.
What are the key properties of bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+)?
bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+) has a molecular weight of 918.90 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-bis(4-fluorophenyl)-1H-quinoxaline-2-carboxylate);iridium(3+) is sourced from PubChem (CID 157325637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).