CID 59358267

C29H16IrN3OS- — CID 59358267

IUPAC—
SMILES[Ir].[c-]1csc2c1c1nccn1c1oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
InChIInChI=1S/C29H16N3OS.Ir/c1-2-6-19(7-3-1)32-24-9-5-4-8-20(24)22-16-18(10-11-25(22)32)26-17-23-27-21(12-15-34-27)28-30-13-14-31(28)29(23)33-26;/h1-11,13-17H;/q-1;
InChIKeyIARPRYWNPATTMM-UHFFFAOYSA-N
MW646.75 g/mol
LogP7.86
Rot. Bonds2

About CID 59358267

CID 59358267 (PubChem CID 59358267) has the molecular formula C29H16IrN3OS- and a molecular weight of 646.75 g/mol.

Molecular Properties

Compound NameCID 59358267
PubChem CID59358267
Molecular FormulaC29H16IrN3OS-
Molecular Weight646.75 g/mol
Exact Mass647.06
IUPAC Name—
SMILES[Ir].[c-]1csc2c1c1nccn1c1oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21
InChIInChI=1S/C29H16N3OS.Ir/c1-2-6-19(7-3-1)32-24-9-5-4-8-20(24)22-16-18(10-11-25(22)32)26-17-23-27-21(12-15-34-27)28-30-13-14-31(28)29(23)33-26;/h1-11,13-17H;/q-1;
InChIKeyIARPRYWNPATTMM-UHFFFAOYSA-N
XLogP7.86
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 59358267?
The IUPAC name of CID 59358267 (CID 59358267) is not available.
What is the SMILES notation for CID 59358267?
The canonical SMILES for CID 59358267 is [Ir].[c-]1csc2c1c1nccn1c1oc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.
What is the InChIKey of CID 59358267?
The InChIKey is IARPRYWNPATTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N3OS.Ir/c1-2-6-19(7-3-1)32-24-9-5-4-8-20(24)22-16-18(10-11-25(22)32)26-17-23-27-21(12-15-34-27)28-30-13-14-31(28)29(23)33-26;/h1-11,13-17H;/q-1;.
What are the key properties of CID 59358267?
CID 59358267 has a molecular weight of 646.75 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358267 is sourced from PubChem (CID 59358267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).