CID 153299125

C22H16IrN7 — CID 153299125

IUPAC—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cnc2c3nccnc3c3cccnc3n12
InChIInChI=1S/C12H6N5.C10H10N2.Ir/c1-2-8-9-10(14-5-4-13-9)12-16-6-7-17(12)11(8)15-3-1;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-6H;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyINVZSMBXEMJOGJ-UHFFFAOYSA-N
MW570.64 g/mol
LogP3.45
Rot. Bonds1

About CID 153299125

CID 153299125 (PubChem CID 153299125) has the molecular formula C22H16IrN7 and a molecular weight of 570.64 g/mol.

Molecular Properties

Compound NameCID 153299125
PubChem CID153299125
Molecular FormulaC22H16IrN7
Molecular Weight570.64 g/mol
Exact Mass571.11
IUPAC Name—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cnc2c3nccnc3c3cccnc3n12
InChIInChI=1S/C12H6N5.C10H10N2.Ir/c1-2-8-9-10(14-5-4-13-9)12-16-6-7-17(12)11(8)15-3-1;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-6H;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyINVZSMBXEMJOGJ-UHFFFAOYSA-N
XLogP3.45
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of CID 153299125?
The IUPAC name of CID 153299125 (CID 153299125) is not available.
What is the SMILES notation for CID 153299125?
The canonical SMILES for CID 153299125 is CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cnc2c3nccnc3c3cccnc3n12.
What is the InChIKey of CID 153299125?
The InChIKey is INVZSMBXEMJOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N5.C10H10N2.Ir/c1-2-8-9-10(14-5-4-13-9)12-16-6-7-17(12)11(8)15-3-1;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-6H;2-5,7-9H,1H3;/q-1;-2;+3.
What are the key properties of CID 153299125?
CID 153299125 has a molecular weight of 570.64 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153299125 is sourced from PubChem (CID 153299125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).