CID 157325573

C20H16BIrN3O- — CID 157325573

IUPAC—
SMILESOc1ccccc1-c1c[nH]cn1.[B].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C9H8N2O.B.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-9-4-2-1-3-7(9)8-5-10-6-11-8;;/h1-6,8-9H;1-6,12H,(H,10,11);;/q-1;;;
InChIKeyNWUNNYDTWCNNAL-UHFFFAOYSA-N
MW517.40 g/mol
LogP3.95
Rot. Bonds2

About CID 157325573

CID 157325573 (PubChem CID 157325573) has the molecular formula C20H16BIrN3O- and a molecular weight of 517.40 g/mol.

Molecular Properties

Compound NameCID 157325573
PubChem CID157325573
Molecular FormulaC20H16BIrN3O-
Molecular Weight517.40 g/mol
Exact Mass518.10
IUPAC Name—
SMILESOc1ccccc1-c1c[nH]cn1.[B].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C9H8N2O.B.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-9-4-2-1-3-7(9)8-5-10-6-11-8;;/h1-6,8-9H;1-6,12H,(H,10,11);;/q-1;;;
InChIKeyNWUNNYDTWCNNAL-UHFFFAOYSA-N
XLogP3.95
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157325573?
The IUPAC name of CID 157325573 (CID 157325573) is not available.
What is the SMILES notation for CID 157325573?
The canonical SMILES for CID 157325573 is Oc1ccccc1-c1c[nH]cn1.[B].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 157325573?
The InChIKey is NWUNNYDTWCNNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C9H8N2O.B.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;12-9-4-2-1-3-7(9)8-5-10-6-11-8;;/h1-6,8-9H;1-6,12H,(H,10,11);;/q-1;;;.
What are the key properties of CID 157325573?
CID 157325573 has a molecular weight of 517.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157325573 is sourced from PubChem (CID 157325573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).