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

C42H43IrN5O4-2 — CID 59467523

IUPACbis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid
SMILESCCCCCCn1c(=O)c2ccc[c-]c2c2ncccc21.CCCCCCn1c(=O)c2ccc[c-]c2c2ncccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C18H19N2O.C6H5NO2.Ir/c2*1-2-3-4-7-13-20-16-11-8-12-19-17(16)14-9-5-6-10-15(14)18(20)21;8-6(9)5-3-1-2-4-7-5;/h2*5-6,8,10-12H,2-4,7,13H2,1H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyCQFYANOLFQSSJW-UHFFFAOYSA-N
MW874.05 g/mol
LogP8.64
Rot. Bonds11

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

bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid (PubChem CID 59467523) has the molecular formula C42H43IrN5O4-2 and a molecular weight of 874.05 g/mol. Its IUPAC name is bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid
PubChem CID59467523
Molecular FormulaC42H43IrN5O4-2
Molecular Weight874.05 g/mol
Exact Mass874.30
IUPAC Namebis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid
SMILESCCCCCCn1c(=O)c2ccc[c-]c2c2ncccc21.CCCCCCn1c(=O)c2ccc[c-]c2c2ncccc21.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C18H19N2O.C6H5NO2.Ir/c2*1-2-3-4-7-13-20-16-11-8-12-19-17(16)14-9-5-6-10-15(14)18(20)21;8-6(9)5-3-1-2-4-7-5;/h2*5-6,8,10-12H,2-4,7,13H2,1H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyCQFYANOLFQSSJW-UHFFFAOYSA-N
XLogP8.64
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.05
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

iridium;bis(5-methyl-7-(trifluoromethyl)-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid
CID 59467512
Osmium;pyridine-2-carboxylic acid;bis(2-pyridin-2-ylpyridine)
CID 20805462
Pyridine-2-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 20805464
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
Bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid
CID 59346142
iridium;bis(5-methyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);quinoxaline-2-carboxylic acid
CID 59467504
iridium;bis(5-methyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyrazine-2-carboxylic acid
CID 59467509
iridium;bis(5-methyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);pyridine-2-carboxylic acid
CID 59467511
Bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid
CID 59467515
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium);iridium;pyridine-2-carboxylic acid
CID 59925646
Bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);1-methylpyridin-1-ium-2-carboxylic acid;osmium
CID 91865269
5-[3-[[1-(1-Aminocyclopropanecarbonyl)-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxylic acid
CID 137370810

Frequently Asked Questions

What is the IUPAC name of bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid?
The IUPAC name of bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid (CID 59467523) is bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid?
The canonical SMILES for bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid is CCCCCCn1c(=O)c2ccc[c-]c2c2ncccc21.CCCCCCn1c(=O)c2ccc[c-]c2c2ncccc21.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid?
The InChIKey is CQFYANOLFQSSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19N2O.C6H5NO2.Ir/c2*1-2-3-4-7-13-20-16-11-8-12-19-17(16)14-9-5-6-10-15(14)18(20)21;8-6(9)5-3-1-2-4-7-5;/h2*5-6,8,10-12H,2-4,7,13H2,1H3;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid?
bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid has a molecular weight of 874.05 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-hexyl-10H-benzo[c][1,5]naphthyridin-10-id-6-one);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59467523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).