CID 58162794

C23H30IrN4Y-2 — CID 58162794

IUPAC—
SMILESCC(C)(C)Cc1nc2n3ccnc3c3[c-]cccc3n2c1CC(C)(C)C.[CH3-].[Ir].[Y]
InChIInChI=1S/C22H27N4.CH3.Ir.Y/c1-21(2,3)13-16-18(14-22(4,5)6)26-17-10-8-7-9-15(17)19-23-11-12-25(19)20(26)24-16;;;/h7-8,10-12H,13-14H2,1-6H3;1H3;;/q2*-1;;
InChIKeyDXUMRBHXWVLZJB-UHFFFAOYSA-N
MW643.64 g/mol
LogP5.56
Rot. Bonds2

About CID 58162794

CID 58162794 (PubChem CID 58162794) has the molecular formula C23H30IrN4Y-2 and a molecular weight of 643.64 g/mol.

Molecular Properties

Compound NameCID 58162794
PubChem CID58162794
Molecular FormulaC23H30IrN4Y-2
Molecular Weight643.64 g/mol
Exact Mass644.12
IUPAC Name—
SMILESCC(C)(C)Cc1nc2n3ccnc3c3[c-]cccc3n2c1CC(C)(C)C.[CH3-].[Ir].[Y]
InChIInChI=1S/C22H27N4.CH3.Ir.Y/c1-21(2,3)13-16-18(14-22(4,5)6)26-17-10-8-7-9-15(17)19-23-11-12-25(19)20(26)24-16;;;/h7-8,10-12H,13-14H2,1-6H3;1H3;;/q2*-1;;
InChIKeyDXUMRBHXWVLZJB-UHFFFAOYSA-N
XLogP5.56
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 58162794?
The IUPAC name of CID 58162794 (CID 58162794) is not available.
What is the SMILES notation for CID 58162794?
The canonical SMILES for CID 58162794 is CC(C)(C)Cc1nc2n3ccnc3c3[c-]cccc3n2c1CC(C)(C)C.[CH3-].[Ir].[Y].
What is the InChIKey of CID 58162794?
The InChIKey is DXUMRBHXWVLZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4.CH3.Ir.Y/c1-21(2,3)13-16-18(14-22(4,5)6)26-17-10-8-7-9-15(17)19-23-11-12-25(19)20(26)24-16;;;/h7-8,10-12H,13-14H2,1-6H3;1H3;;/q2*-1;;.
What are the key properties of CID 58162794?
CID 58162794 has a molecular weight of 643.64 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58162794 is sourced from PubChem (CID 58162794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).