iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid

C48H29IrN3O4-2 — CID 176724016

IUPACiridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1c(-c2nccc3oc4ccccc4c23)ccc2ccccc12.[c-]1c(-c2nccc3oc4ccccc4c23)ccc2ccccc12
InChIInChI=1S/2C21H12NO.C6H5NO2.Ir/c2*1-2-6-15-13-16(10-9-14(15)5-1)21-20-17-7-3-4-8-18(17)23-19(20)11-12-22-21;8-6(9)5-3-1-2-4-7-5;/h2*1-12H;1-4H,(H,8,9);/q2*-1;;
InChIKeyWIDOGKXYRCUJCQ-UHFFFAOYSA-N
MW903.99 g/mol
LogP11.98
Rot. Bonds3

About iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid

iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid (PubChem CID 176724016) has the molecular formula C48H29IrN3O4-2 and a molecular weight of 903.99 g/mol. Its IUPAC name is iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid
PubChem CID176724016
Molecular FormulaC48H29IrN3O4-2
Molecular Weight903.99 g/mol
Exact Mass904.18
IUPAC Nameiridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1c(-c2nccc3oc4ccccc4c23)ccc2ccccc12.[c-]1c(-c2nccc3oc4ccccc4c23)ccc2ccccc12
InChIInChI=1S/2C21H12NO.C6H5NO2.Ir/c2*1-2-6-15-13-16(10-9-14(15)5-1)21-20-17-7-3-4-8-18(17)23-19(20)11-12-22-21;8-6(9)5-3-1-2-4-7-5;/h2*1-12H;1-4H,(H,8,9);/q2*-1;;
InChIKeyWIDOGKXYRCUJCQ-UHFFFAOYSA-N
XLogP11.98
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.99
LogP ≤ 511.98
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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iridium;1-(1H-naphthalen-1-id-2-yl)isoquinoline
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CID 162482605
pyridine-2-carboxylic acid;tungsten
CID 88770661
CID 173156131
CID 173156131
hafnium;pyridine-2-carboxylic acid
CID 175130925
CID 175246691
CID 175246691
europium;pyridine-2-carboxylic acid
CID 174808227
1-benzo[h]quinolin-2-yl-[1]benzofuro[3,2-c]pyridine
CID 168746413
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400

Frequently Asked Questions

What is the IUPAC name of iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid?
The IUPAC name of iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid (CID 176724016) is iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid?
The canonical SMILES for iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[Ir].[c-]1c(-c2nccc3oc4ccccc4c23)ccc2ccccc12.[c-]1c(-c2nccc3oc4ccccc4c23)ccc2ccccc12.
What is the InChIKey of iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid?
The InChIKey is WIDOGKXYRCUJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H12NO.C6H5NO2.Ir/c2*1-2-6-15-13-16(10-9-14(15)5-1)21-20-17-7-3-4-8-18(17)23-19(20)11-12-22-21;8-6(9)5-3-1-2-4-7-5;/h2*1-12H;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid?
iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid has a molecular weight of 903.99 g/mol, XLogP of 11.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(1-(1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]pyridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 176724016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).