iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide

C12H7IrN4- — CID 58518001

IUPACiridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
SMILES[C-]#[N+]c1cc[c-]c2c1ccn1c(C)nnc21.[Ir]
InChIInChI=1S/C12H7N4.Ir/c1-8-14-15-12-10-4-3-5-11(13-2)9(10)6-7-16(8)12;/h3,5-7H,1H3;/q-1;
InChIKeyMCERNWOWEMPGOJ-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.54
Rot. Bonds

About iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide

iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide (PubChem CID 58518001) has the molecular formula C12H7IrN4- and a molecular weight of 399.43 g/mol. Its IUPAC name is iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide.

Molecular Properties

Compound Nameiridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
PubChem CID58518001
Molecular FormulaC12H7IrN4-
Molecular Weight399.43 g/mol
Exact Mass400.03
IUPAC Nameiridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
SMILES[C-]#[N+]c1cc[c-]c2c1ccn1c(C)nnc21.[Ir]
InChIInChI=1S/C12H7N4.Ir/c1-8-14-15-12-10-4-3-5-11(13-2)9(10)6-7-16(8)12;/h3,5-7H,1H3;/q-1;
InChIKeyMCERNWOWEMPGOJ-UHFFFAOYSA-N
XLogP2.54
TPSA34.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide with MolForge

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Related Compounds

2-tert-butyl-3-[5-butyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;iridium
CID 58068066
iridium;5-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
CID 58517481
7-isocyano-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;platinum
CID 58517486
3,6-dimethyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;iridium
CID 58517614
iridium;10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
CID 58517727
iridium;5-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
CID 58517805
iridium;10H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-10-ide
CID 58517814
7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide;platinum
CID 58517824
3,5-dimethyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;iridium
CID 58517831
platinum;10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
CID 58517896
iridium;2-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
CID 58517956
2-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide;platinum
CID 58517961

Frequently Asked Questions

What is the IUPAC name of iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide?
The IUPAC name of iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide (CID 58518001) is iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide.
What is the SMILES notation for iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide?
The canonical SMILES for iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide is [C-]#[N+]c1cc[c-]c2c1ccn1c(C)nnc21.[Ir].
What is the InChIKey of iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide?
The InChIKey is MCERNWOWEMPGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N4.Ir/c1-8-14-15-12-10-4-3-5-11(13-2)9(10)6-7-16(8)12;/h3,5-7H,1H3;/q-1;.
What are the key properties of iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide?
iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide has a molecular weight of 399.43 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;7-isocyano-3-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide is sourced from PubChem (CID 58518001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).