CID 58162660

C20H13IrN5SY-2 — CID 58162660

IUPAC—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1nc3nc(-c4ccccc4)sc3n1c1nccn21
InChIInChI=1S/C19H10N5S.CH3.Ir.Y/c1-2-6-12(7-3-1)17-22-15-18(25-17)24-16(21-15)13-8-4-5-9-14(13)23-11-10-20-19(23)24;;;/h1-7,9-11H;1H3;;/q2*-1;;
InChIKeyUHPFQJDUZBPYHN-UHFFFAOYSA-N
MW636.55 g/mol
LogP4.66
Rot. Bonds1

About CID 58162660

CID 58162660 (PubChem CID 58162660) has the molecular formula C20H13IrN5SY-2 and a molecular weight of 636.55 g/mol.

Molecular Properties

Compound NameCID 58162660
PubChem CID58162660
Molecular FormulaC20H13IrN5SY-2
Molecular Weight636.55 g/mol
Exact Mass636.96
IUPAC Name—
SMILES[CH3-].[Ir].[Y].[c-]1cccc2c1c1nc3nc(-c4ccccc4)sc3n1c1nccn21
InChIInChI=1S/C19H10N5S.CH3.Ir.Y/c1-2-6-12(7-3-1)17-22-15-18(25-17)24-16(21-15)13-8-4-5-9-14(13)23-11-10-20-19(23)24;;;/h1-7,9-11H;1H3;;/q2*-1;;
InChIKeyUHPFQJDUZBPYHN-UHFFFAOYSA-N
XLogP4.66
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 CID 58162660?
The IUPAC name of CID 58162660 (CID 58162660) is not available.
What is the SMILES notation for CID 58162660?
The canonical SMILES for CID 58162660 is [CH3-].[Ir].[Y].[c-]1cccc2c1c1nc3nc(-c4ccccc4)sc3n1c1nccn21.
What is the InChIKey of CID 58162660?
The InChIKey is UHPFQJDUZBPYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N5S.CH3.Ir.Y/c1-2-6-12(7-3-1)17-22-15-18(25-17)24-16(21-15)13-8-4-5-9-14(13)23-11-10-20-19(23)24;;;/h1-7,9-11H;1H3;;/q2*-1;;.
What are the key properties of CID 58162660?
CID 58162660 has a molecular weight of 636.55 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58162660 is sourced from PubChem (CID 58162660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).