bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide

C34H23IrN6-3 — CID 171043166

IUPACbis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide
SMILESCc1c[c-]c2c(cc[n+]3cc[n-]c23)c1.[Ir].[c-]1cccc2ccn3ccnc3c12.[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C12H9N2.2C11H7N2.Ir/c1-9-2-3-11-10(8-9)4-6-14-7-5-13-12(11)14;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2,4-8H,1H3;2*1-3,5-8H;/q3*-1;
InChIKeyCHJOSEDTBFXHGG-UHFFFAOYSA-N
MW707.82 g/mol
LogP6.22
Rot. Bonds

About bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide

bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide (PubChem CID 171043166) has the molecular formula C34H23IrN6-3 and a molecular weight of 707.82 g/mol. Its IUPAC name is bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide.

Molecular Properties

Compound Namebis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide
PubChem CID171043166
Molecular FormulaC34H23IrN6-3
Molecular Weight707.82 g/mol
Exact Mass708.16
IUPAC Namebis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide
SMILESCc1c[c-]c2c(cc[n+]3cc[n-]c23)c1.[Ir].[c-]1cccc2ccn3ccnc3c12.[c-]1cccc2ccn3ccnc3c12
InChIInChI=1S/C12H9N2.2C11H7N2.Ir/c1-9-2-3-11-10(8-9)4-6-14-7-5-13-12(11)14;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2,4-8H,1H3;2*1-3,5-8H;/q3*-1;
InChIKeyCHJOSEDTBFXHGG-UHFFFAOYSA-N
XLogP6.22
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.82
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

10H-imidazo[2,1-a]isoquinolin-10-ide;platinum(2+);pyridine;cyanide
CID 58517492
5-methyl-10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58518069
CID 58517988
CID 58517988
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517613
10H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine
CID 58517580
iridium;8-methyl-10H-tetrazolo[5,1-a]isoquinolin-10-ide
CID 58517440
2-fluoro-5-pyridin-2-ylbenzene-4-ide-1-carbonitrile;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum(2+)
CID 58518113
bromozinc(1+);7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58163088
magnesium;5,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iodide
CID 58162949
2-[3-(10H-imidazo[2,1-a]isoquinolin-10-id-2-yl)propyl]-10H-imidazo[2,1-a]isoquinolin-10-ide;platinum(2+)
CID 58517648
1-(2,6-dimethylphenyl)-2-(4-methylbenzene-6-id-1-yl)imidazole;iridium
CID 58750753
bis(10H-benzo[h]quinolin-10-ide);tetrakis(iridium(3+));bis(2-(4-methylbenzene-6-id-1-yl)pyridine);octakis(2-phenylpyridine)
CID 157371936

Frequently Asked Questions

What is the IUPAC name of bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide?
The IUPAC name of bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide (CID 171043166) is bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide.
What is the SMILES notation for bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide?
The canonical SMILES for bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide is Cc1c[c-]c2c(cc[n+]3cc[n-]c23)c1.[Ir].[c-]1cccc2ccn3ccnc3c12.[c-]1cccc2ccn3ccnc3c12.
What is the InChIKey of bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide?
The InChIKey is CHJOSEDTBFXHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N2.2C11H7N2.Ir/c1-9-2-3-11-10(8-9)4-6-14-7-5-13-12(11)14;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2,4-8H,1H3;2*1-3,5-8H;/q3*-1;.
What are the key properties of bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide?
bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide has a molecular weight of 707.82 g/mol, XLogP of 6.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium;8-methyl-10H-imidazo[2,1-a]isoquinolin-4-ium-1,10-diide is sourced from PubChem (CID 171043166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).