iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile

C11H5IrN4- — CID 155646438

IUPACiridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile
SMILES[C-]#[N+]c1cc[c-]c(-n2ccc(C#N)n2)c1.[Ir]
InChIInChI=1S/C11H5N4.Ir/c1-13-9-3-2-4-11(7-9)15-6-5-10(8-12)14-15;/h2-3,5-7H;/q-1;
InChIKeyGHZUQBMMIWUCTM-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.09
Rot. Bonds1

About iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile

iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile (PubChem CID 155646438) has the molecular formula C11H5IrN4- and a molecular weight of 385.41 g/mol. Its IUPAC name is iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Nameiridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile
PubChem CID155646438
Molecular FormulaC11H5IrN4-
Molecular Weight385.41 g/mol
Exact Mass386.01
IUPAC Nameiridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile
SMILES[C-]#[N+]c1cc[c-]c(-n2ccc(C#N)n2)c1.[Ir]
InChIInChI=1S/C11H5N4.Ir/c1-13-9-3-2-4-11(7-9)15-6-5-10(8-12)14-15;/h2-3,5-7H;/q-1;
InChIKeyGHZUQBMMIWUCTM-UHFFFAOYSA-N
XLogP2.09
TPSA45.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile?
The IUPAC name of iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile (CID 155646438) is iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile?
The canonical SMILES for iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile is [C-]#[N+]c1cc[c-]c(-n2ccc(C#N)n2)c1.[Ir].
What is the InChIKey of iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile?
The InChIKey is GHZUQBMMIWUCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N4.Ir/c1-13-9-3-2-4-11(7-9)15-6-5-10(8-12)14-15;/h2-3,5-7H;/q-1;.
What are the key properties of iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile?
iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile has a molecular weight of 385.41 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(3-isocyanobenzene-6-id-1-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 155646438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).