CID 59358885

C24H15IrN4O2- — CID 59358885

IUPAC—
SMILESCCn1c2ccccc2c2cc(-c3cc4c5no[c-]c5c5nccn5c4o3)ccc21.[Ir]
InChIInChI=1S/C24H15N4O2.Ir/c1-2-27-19-6-4-3-5-15(19)16-11-14(7-8-20(16)27)21-12-17-22-18(13-29-26-22)23-25-9-10-28(23)24(17)30-21;/h3-12H,2H2,1H3;/q-1;
InChIKeyAPNGOCSXTSKXCS-UHFFFAOYSA-N
MW583.63 g/mol
LogP5.81
Rot. Bonds2

About CID 59358885

CID 59358885 (PubChem CID 59358885) has the molecular formula C24H15IrN4O2- and a molecular weight of 583.63 g/mol.

Molecular Properties

Compound NameCID 59358885
PubChem CID59358885
Molecular FormulaC24H15IrN4O2-
Molecular Weight583.63 g/mol
Exact Mass584.08
IUPAC Name—
SMILESCCn1c2ccccc2c2cc(-c3cc4c5no[c-]c5c5nccn5c4o3)ccc21.[Ir]
InChIInChI=1S/C24H15N4O2.Ir/c1-2-27-19-6-4-3-5-15(19)16-11-14(7-8-20(16)27)21-12-17-22-18(13-29-26-22)23-25-9-10-28(23)24(17)30-21;/h3-12H,2H2,1H3;/q-1;
InChIKeyAPNGOCSXTSKXCS-UHFFFAOYSA-N
XLogP5.81
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 55.81
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 59358885?
The IUPAC name of CID 59358885 (CID 59358885) is not available.
What is the SMILES notation for CID 59358885?
The canonical SMILES for CID 59358885 is CCn1c2ccccc2c2cc(-c3cc4c5no[c-]c5c5nccn5c4o3)ccc21.[Ir].
What is the InChIKey of CID 59358885?
The InChIKey is APNGOCSXTSKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N4O2.Ir/c1-2-27-19-6-4-3-5-15(19)16-11-14(7-8-20(16)27)21-12-17-22-18(13-29-26-22)23-25-9-10-28(23)24(17)30-21;/h3-12H,2H2,1H3;/q-1;.
What are the key properties of CID 59358885?
CID 59358885 has a molecular weight of 583.63 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358885 is sourced from PubChem (CID 59358885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).