iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C24H22IrN5O2- — CID 153468208

IUPACiridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(C)c(C)c1C.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C14H9N4.C10H13NO2.Ir/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h1-9H;1-4H3,(H,12,13);/q-1;;
InChIKeyBJUKXJSOXWXJFY-UHFFFAOYSA-N
MW604.69 g/mol
LogP4.41
Rot. Bonds3

About iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid

iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153468208) has the molecular formula C24H22IrN5O2- and a molecular weight of 604.69 g/mol. Its IUPAC name is iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153468208
Molecular FormulaC24H22IrN5O2-
Molecular Weight604.69 g/mol
Exact Mass605.14
IUPAC Nameiridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(C)c(C)c1C.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C14H9N4.C10H13NO2.Ir/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h1-9H;1-4H3,(H,12,13);/q-1;;
InChIKeyBJUKXJSOXWXJFY-UHFFFAOYSA-N
XLogP4.41
TPSA101.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 58435059
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1,5-dimethyl-3-phenyl-1,2,4-triazole;iridium
CID 140884032
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CID 159349162
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CID 153432920
4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426450
4,5,6-trimethylpyridine-2,3-dicarboxylic acid
CID 23469808
5-methyl-6-oxo-2-phenyl-1-prop-2-ynylpyrimidine-4-carboxylic acid
CID 19690715
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
iridium;phenylbenzene
CID 58599975
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263

Frequently Asked Questions

What is the IUPAC name of iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153468208) is iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
What is the SMILES notation for iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid is Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)nn1.
What is the InChIKey of iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is BJUKXJSOXWXJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N4.C10H13NO2.Ir/c1-3-7-11(8-4-1)13-15-17-14(18-16-13)12-9-5-2-6-10-12;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h1-9H;1-4H3,(H,12,13);/q-1;;.
What are the key properties of iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 604.69 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153468208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).