iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid

C34H21F6IrN5O4-2 — CID 59467512

IUPACiridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid
SMILESCn1c(=O)c2c(C(F)(F)F)cc[c-]c2c2ncccc21.Cn1c(=O)c2c(C(F)(F)F)cc[c-]c2c2ncccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C14H8F3N2O.C6H5NO2.Ir/c2*1-19-10-6-3-7-18-12(10)8-4-2-5-9(14(15,16)17)11(8)13(19)20;8-6(9)5-3-1-2-4-7-5;/h2*2-3,5-7H,1H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyZGMCSFGJUSGKEC-UHFFFAOYSA-N
MW869.78 g/mol
LogP6.59
Rot. Bonds1

About iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid

iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid (PubChem CID 59467512) has the molecular formula C34H21F6IrN5O4-2 and a molecular weight of 869.78 g/mol. Its IUPAC name is iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid
PubChem CID59467512
Molecular FormulaC34H21F6IrN5O4-2
Molecular Weight869.78 g/mol
Exact Mass870.11
IUPAC Nameiridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid
SMILESCn1c(=O)c2c(C(F)(F)F)cc[c-]c2c2ncccc21.Cn1c(=O)c2c(C(F)(F)F)cc[c-]c2c2ncccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C14H8F3N2O.C6H5NO2.Ir/c2*1-19-10-6-3-7-18-12(10)8-4-2-5-9(14(15,16)17)11(8)13(19)20;8-6(9)5-3-1-2-4-7-5;/h2*2-3,5-7H,1H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyZGMCSFGJUSGKEC-UHFFFAOYSA-N
XLogP6.59
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.78
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid
CID 59464592
Iridium;2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
CID 136013306
3,5-Di(propan-2-yl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;bis(2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-di(propan-2-yl)pyrazine;tris(iridium);bis(pentane-2,4-diol);platinum;pyridine-2-carboxylic acid
CID 158075007
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid
CID 158682098
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3,5-dimethylpyrazine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine);tetrakis(iridium);bis(pentane-2,4-diol);bis(pyridine-2-carboxylic acid)
CID 159856925
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 159992137
4-Hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid
CID 161331598
Iridium;bis(5-methyl-7-(trifluoromethyl)benzo[c][1,5]naphthyridin-6-one);tetrakis(pyridine-2-carboxylate)
CID 173033262
6-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-3-amine;5-(dimethylamino)pyridine-2-carboxylic acid;iridium
CID 57816006
Carbanide;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);pyridine-2-carboxylic acid
CID 59116209
2-(2,4-Difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid
CID 59246594
iridium;bis(5-methyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);quinoxaline-2-carboxylic acid
CID 59467504

Frequently Asked Questions

What is the IUPAC name of iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid?
The IUPAC name of iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid (CID 59467512) is iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid?
The canonical SMILES for iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid is Cn1c(=O)c2c(C(F)(F)F)cc[c-]c2c2ncccc21.Cn1c(=O)c2c(C(F)(F)F)cc[c-]c2c2ncccc21.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid?
The InChIKey is ZGMCSFGJUSGKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8F3N2O.C6H5NO2.Ir/c2*1-19-10-6-3-7-18-12(10)8-4-2-5-9(14(15,16)17)11(8)13(19)20;8-6(9)5-3-1-2-4-7-5;/h2*2-3,5-7H,1H3;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid?
iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid has a molecular weight of 869.78 g/mol, XLogP of 6.59, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid is sourced from PubChem (CID 59467512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).