CID 59359233

C36H19IrN4O2- — CID 59359233

IUPAC—
SMILES[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21
InChIInChI=1S/C36H19N4O2.Ir/c1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;/h1-9,11-20H;/q-1;
InChIKeyOYNCSVLIXQTYMK-UHFFFAOYSA-N
MW731.79 g/mol
LogP9.09
Rot. Bonds2

About CID 59359233

CID 59359233 (PubChem CID 59359233) has the molecular formula C36H19IrN4O2- and a molecular weight of 731.79 g/mol.

Molecular Properties

Compound NameCID 59359233
PubChem CID59359233
Molecular FormulaC36H19IrN4O2-
Molecular Weight731.79 g/mol
Exact Mass732.11
IUPAC Name—
SMILES[Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21
InChIInChI=1S/C36H19N4O2.Ir/c1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;/h1-9,11-20H;/q-1;
InChIKeyOYNCSVLIXQTYMK-UHFFFAOYSA-N
XLogP9.09
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.79
LogP ≤ 59.09
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 59359233?
The IUPAC name of CID 59359233 (CID 59359233) is not available.
What is the SMILES notation for CID 59359233?
The canonical SMILES for CID 59359233 is [Ir].[c-]1cccc2c1c1ncc(-c3ccc4c(c3)c3ccccc3n4-c3ccc4oc5ccccc5c4c3)n1c1ocnc21.
What is the InChIKey of CID 59359233?
The InChIKey is OYNCSVLIXQTYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N4O2.Ir/c1-2-10-26-25(9-1)34-36(41-20-38-34)40-31(19-37-35(26)40)21-13-15-30-27(17-21)23-7-3-5-11-29(23)39(30)22-14-16-33-28(18-22)24-8-4-6-12-32(24)42-33;/h1-9,11-20H;/q-1;.
What are the key properties of CID 59359233?
CID 59359233 has a molecular weight of 731.79 g/mol, XLogP of 9.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359233 is sourced from PubChem (CID 59359233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).