bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid

C34H31IrN5O2-2 — CID 59467515

IUPACbis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid
SMILESCC1c2ccc[c-]c2-c2ncccc2N1C.CC1c2ccc[c-]c2-c2ncccc2N1C.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C14H13N2.C6H5NO2.Ir/c2*1-10-11-6-3-4-7-12(11)14-13(16(10)2)8-5-9-15-14;8-6(9)5-3-1-2-4-7-5;/h2*3-6,8-10H,1-2H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyQZBUXOBMDXZUTL-UHFFFAOYSA-N
MW733.87 g/mol
LogP6.90
Rot. Bonds1

About bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid

bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid (PubChem CID 59467515) has the molecular formula C34H31IrN5O2-2 and a molecular weight of 733.87 g/mol. Its IUPAC name is bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid
PubChem CID59467515
Molecular FormulaC34H31IrN5O2-2
Molecular Weight733.87 g/mol
Exact Mass734.21
IUPAC Namebis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid
SMILESCC1c2ccc[c-]c2-c2ncccc2N1C.CC1c2ccc[c-]c2-c2ncccc2N1C.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C14H13N2.C6H5NO2.Ir/c2*1-10-11-6-3-4-7-12(11)14-13(16(10)2)8-5-9-15-14;8-6(9)5-3-1-2-4-7-5;/h2*3-6,8-10H,1-2H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyQZBUXOBMDXZUTL-UHFFFAOYSA-N
XLogP6.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 56.90
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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Frequently Asked Questions

What is the IUPAC name of bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid?
The IUPAC name of bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid (CID 59467515) is bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid?
The canonical SMILES for bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid is CC1c2ccc[c-]c2-c2ncccc2N1C.CC1c2ccc[c-]c2-c2ncccc2N1C.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid?
The InChIKey is QZBUXOBMDXZUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13N2.C6H5NO2.Ir/c2*1-10-11-6-3-4-7-12(11)14-13(16(10)2)8-5-9-15-14;8-6(9)5-3-1-2-4-7-5;/h2*3-6,8-10H,1-2H3;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid?
bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid has a molecular weight of 733.87 g/mol, XLogP of 6.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59467515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).