CID 164815167

C26H18IrNO2SSe- — CID 164815167

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2[se]c3cccc4sc5c6ccccc6cnc5c1c2c43
InChIInChI=1S/C21H10NSSe.C5H8O2.Ir/c1-2-6-13-12(5-1)11-22-20-14-7-3-9-16-18(14)19-15(23-21(13)20)8-4-10-17(19)24-16;1-4(6)3-5(2)7;/h1-6,8-11H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySPLOPIPDTSMGFR-LWFKIUJUSA-N
MW679.68 g/mol
LogP6.80
Rot. Bonds1

About CID 164815167

CID 164815167 (PubChem CID 164815167) has the molecular formula C26H18IrNO2SSe- and a molecular weight of 679.68 g/mol.

Molecular Properties

Compound NameCID 164815167
PubChem CID164815167
Molecular FormulaC26H18IrNO2SSe-
Molecular Weight679.68 g/mol
Exact Mass680.99
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2[se]c3cccc4sc5c6ccccc6cnc5c1c2c43
InChIInChI=1S/C21H10NSSe.C5H8O2.Ir/c1-2-6-13-12(5-1)11-22-20-14-7-3-9-16-18(14)19-15(23-21(13)20)8-4-10-17(19)24-16;1-4(6)3-5(2)7;/h1-6,8-11H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySPLOPIPDTSMGFR-LWFKIUJUSA-N
XLogP6.80
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.68
LogP ≤ 56.80
H-Bond Donors ≤ 51
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164815167?
The IUPAC name of CID 164815167 (CID 164815167) is not available.
What is the SMILES notation for CID 164815167?
The canonical SMILES for CID 164815167 is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc2[se]c3cccc4sc5c6ccccc6cnc5c1c2c43.
What is the InChIKey of CID 164815167?
The InChIKey is SPLOPIPDTSMGFR-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H10NSSe.C5H8O2.Ir/c1-2-6-13-12(5-1)11-22-20-14-7-3-9-16-18(14)19-15(23-21(13)20)8-4-10-17(19)24-16;1-4(6)3-5(2)7;/h1-6,8-11H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164815167?
CID 164815167 has a molecular weight of 679.68 g/mol, XLogP of 6.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815167 is sourced from PubChem (CID 164815167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).