iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine

C17H10IrNS- — CID 58987207

IUPACiridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
SMILES[Ir].[c-]1ccccc1-c1nccc2sc3ccccc3c12
InChIInChI=1S/C17H10NS.Ir/c1-2-6-12(7-3-1)17-16-13-8-4-5-9-14(13)19-15(16)10-11-18-17;/h1-6,8-11H;/q-1;
InChIKeyZNMIWNXDHIDNSJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.91
Rot. Bonds1

About iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine

iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine (PubChem CID 58987207) has the molecular formula C17H10IrNS- and a molecular weight of 452.56 g/mol. Its IUPAC name is iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Nameiridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
PubChem CID58987207
Molecular FormulaC17H10IrNS-
Molecular Weight452.56 g/mol
Exact Mass453.02
IUPAC Nameiridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine
SMILES[Ir].[c-]1ccccc1-c1nccc2sc3ccccc3c12
InChIInChI=1S/C17H10NS.Ir/c1-2-6-12(7-3-1)17-16-13-8-4-5-9-14(13)19-15(16)10-11-18-17;/h1-6,8-11H;/q-1;
InChIKeyZNMIWNXDHIDNSJ-UHFFFAOYSA-N
XLogP4.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine (CID 58987207) is iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine is [Ir].[c-]1ccccc1-c1nccc2sc3ccccc3c12.
What is the InChIKey of iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is ZNMIWNXDHIDNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.Ir/c1-2-6-12(7-3-1)17-16-13-8-4-5-9-14(13)19-15(16)10-11-18-17;/h1-6,8-11H;/q-1;.
What are the key properties of iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine?
iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 452.56 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenyl-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 58987207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).