CID 140820224

C18H14IrN- — CID 140820224

IUPAC—
SMILES[Ir].[c-]1cccc2ccc3cc4c(nc3c12)C1CCC4C1
InChIInChI=1S/C18H14N.Ir/c1-2-4-15-11(3-1)5-7-14-10-16-12-6-8-13(9-12)18(16)19-17(14)15;/h1-3,5,7,10,12-13H,6,8-9H2;/q-1;
InChIKeyNKJJKGZICTVEDR-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.55
Rot. Bonds

About CID 140820224

CID 140820224 (PubChem CID 140820224) has the molecular formula C18H14IrN- and a molecular weight of 436.53 g/mol.

Molecular Properties

Compound NameCID 140820224
PubChem CID140820224
Molecular FormulaC18H14IrN-
Molecular Weight436.53 g/mol
Exact Mass437.08
IUPAC Name—
SMILES[Ir].[c-]1cccc2ccc3cc4c(nc3c12)C1CCC4C1
InChIInChI=1S/C18H14N.Ir/c1-2-4-15-11(3-1)5-7-14-10-16-12-6-8-13(9-12)18(16)19-17(14)15;/h1-3,5,7,10,12-13H,6,8-9H2;/q-1;
InChIKeyNKJJKGZICTVEDR-UHFFFAOYSA-N
XLogP4.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 140820224?
The IUPAC name of CID 140820224 (CID 140820224) is not available.
What is the SMILES notation for CID 140820224?
The canonical SMILES for CID 140820224 is [Ir].[c-]1cccc2ccc3cc4c(nc3c12)C1CCC4C1.
What is the InChIKey of CID 140820224?
The InChIKey is NKJJKGZICTVEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.Ir/c1-2-4-15-11(3-1)5-7-14-10-16-12-6-8-13(9-12)18(16)19-17(14)15;/h1-3,5,7,10,12-13H,6,8-9H2;/q-1;.
What are the key properties of CID 140820224?
CID 140820224 has a molecular weight of 436.53 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140820224 is sourced from PubChem (CID 140820224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).