CID 153299176

C23H17IrN6 — CID 153299176

IUPAC—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cnc2c3cccnc3c3cccnc3n12
InChIInChI=1S/C13H7N4.C10H10N2.Ir/c1-3-10-11(14-5-1)9-4-2-6-15-12(9)17-8-7-16-13(10)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-7H;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyHXOHAEQGEBZFLP-UHFFFAOYSA-N
MW569.65 g/mol
LogP4.06
Rot. Bonds1

About CID 153299176

CID 153299176 (PubChem CID 153299176) has the molecular formula C23H17IrN6 and a molecular weight of 569.65 g/mol.

Molecular Properties

Compound NameCID 153299176
PubChem CID153299176
Molecular FormulaC23H17IrN6
Molecular Weight569.65 g/mol
Exact Mass570.11
IUPAC Name—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cnc2c3cccnc3c3cccnc3n12
InChIInChI=1S/C13H7N4.C10H10N2.Ir/c1-3-10-11(14-5-1)9-4-2-6-15-12(9)17-8-7-16-13(10)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-7H;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyHXOHAEQGEBZFLP-UHFFFAOYSA-N
XLogP4.06
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 153299125
CID 153299125
CID 153483332
CID 153483332
1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 168830637
CID 160513368
CID 160513368
CID 158966292
CID 158966292
ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine
CID 162283599
3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide
CID 168848342
CID 153483394
CID 153483394
CID 158283862
CID 158283862
CID 153483359
CID 153483359
CID 158832497
CID 158832497
bis(1-methyl-3-phenyl-2H-imidazol-2-ide);platinum;bis(2-propan-2-ylpyrido[2,3-b]indol-9-ide)
CID 176622039

Frequently Asked Questions

What is the IUPAC name of CID 153299176?
The IUPAC name of CID 153299176 (CID 153299176) is not available.
What is the SMILES notation for CID 153299176?
The canonical SMILES for CID 153299176 is CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cnc2c3cccnc3c3cccnc3n12.
What is the InChIKey of CID 153299176?
The InChIKey is HXOHAEQGEBZFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N4.C10H10N2.Ir/c1-3-10-11(14-5-1)9-4-2-6-15-12(9)17-8-7-16-13(10)17;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-7H;2-5,7-9H,1H3;/q-1;-2;+3.
What are the key properties of CID 153299176?
CID 153299176 has a molecular weight of 569.65 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153299176 is sourced from PubChem (CID 153299176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).