iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid

C31H19IrN2O2- — CID 59621469

IUPACiridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1c(-c2cc3c4c(cccc4n2)-c2ccccc2-3)ccc2ccccc12
InChIInChI=1S/C25H14N.C6H5NO2.Ir/c1-2-7-17-14-18(13-12-16(17)6-1)24-15-22-20-9-4-3-8-19(20)21-10-5-11-23(26-24)25(21)22;8-6(9)5-3-1-2-4-7-5;/h1-13,15H;1-4H,(H,8,9);/q-1;;
InChIKeyIWQLOIMHMIRHQW-UHFFFAOYSA-N
MW643.72 g/mol
LogP7.28
Rot. Bonds2

About iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid

iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid (PubChem CID 59621469) has the molecular formula C31H19IrN2O2- and a molecular weight of 643.72 g/mol. Its IUPAC name is iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid
PubChem CID59621469
Molecular FormulaC31H19IrN2O2-
Molecular Weight643.72 g/mol
Exact Mass644.11
IUPAC Nameiridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1c(-c2cc3c4c(cccc4n2)-c2ccccc2-3)ccc2ccccc12
InChIInChI=1S/C25H14N.C6H5NO2.Ir/c1-2-7-17-14-18(13-12-16(17)6-1)24-15-22-20-9-4-3-8-19(20)21-10-5-11-23(26-24)25(21)22;8-6(9)5-3-1-2-4-7-5;/h1-13,15H;1-4H,(H,8,9);/q-1;;
InChIKeyIWQLOIMHMIRHQW-UHFFFAOYSA-N
XLogP7.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid?
The IUPAC name of iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid (CID 59621469) is iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[Ir].[c-]1c(-c2cc3c4c(cccc4n2)-c2ccccc2-3)ccc2ccccc12.
What is the InChIKey of iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid?
The InChIKey is IWQLOIMHMIRHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N.C6H5NO2.Ir/c1-2-7-17-14-18(13-12-16(17)6-1)24-15-22-20-9-4-3-8-19(20)21-10-5-11-23(26-24)25(21)22;8-6(9)5-3-1-2-4-7-5;/h1-13,15H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid?
iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid has a molecular weight of 643.72 g/mol, XLogP of 7.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(1H-naphthalen-1-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-carboxylic acid is sourced from PubChem (CID 59621469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).