iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol

C22H20IrNO2S- — CID 146899299

IUPACiridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol
SMILESCC(O)=CC(C)O.[Ir].[c-]1ccc2ccccc2c1-c1nccc2sccc12
InChIInChI=1S/C17H10NS.C5H10O2.Ir/c1-2-6-13-12(4-1)5-3-7-14(13)17-15-9-11-19-16(15)8-10-18-17;1-4(6)3-5(2)7;/h1-6,8-11H;3-4,6-7H,1-2H3;/q-1;;
InChIKeyDUSHASSBUPCXAH-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.74
Rot. Bonds2

About iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol

iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol (PubChem CID 146899299) has the molecular formula C22H20IrNO2S- and a molecular weight of 554.69 g/mol. Its IUPAC name is iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol.

Molecular Properties

Compound Nameiridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol
PubChem CID146899299
Molecular FormulaC22H20IrNO2S-
Molecular Weight554.69 g/mol
Exact Mass555.08
IUPAC Nameiridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol
SMILESCC(O)=CC(C)O.[Ir].[c-]1ccc2ccccc2c1-c1nccc2sccc12
InChIInChI=1S/C17H10NS.C5H10O2.Ir/c1-2-6-13-12(4-1)5-3-7-14(13)17-15-9-11-19-16(15)8-10-18-17;1-4(6)3-5(2)7;/h1-6,8-11H;3-4,6-7H,1-2H3;/q-1;;
InChIKeyDUSHASSBUPCXAH-UHFFFAOYSA-N
XLogP5.74
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol?
The IUPAC name of iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol (CID 146899299) is iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol.
What is the SMILES notation for iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol?
The canonical SMILES for iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol is CC(O)=CC(C)O.[Ir].[c-]1ccc2ccccc2c1-c1nccc2sccc12.
What is the InChIKey of iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol?
The InChIKey is DUSHASSBUPCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.C5H10O2.Ir/c1-2-6-13-12(4-1)5-3-7-14(13)17-15-9-11-19-16(15)8-10-18-17;1-4(6)3-5(2)7;/h1-6,8-11H;3-4,6-7H,1-2H3;/q-1;;.
What are the key properties of iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol?
iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol has a molecular weight of 554.69 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-(2H-naphthalen-2-id-1-yl)thieno[3,2-c]pyridine;pent-2-ene-2,4-diol is sourced from PubChem (CID 146899299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).