3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)

C34H28IrN5 — CID 59661521

IUPAC3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)
SMILES[Ir+3].[c-]1cccc2c1-c1nccn1CC2.[c-]1cccc2c1-c1nccn1CC2.[c-]1cccc2c1C1=NC=CC1CC2
InChIInChI=1S/C12H10N.2C11H9N2.Ir/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h1-3,7-8,10H,5-6H2;2*1-3,6,8H,5,7H2;/q3*-1;+3
InChIKeyRHGNMSQHJSDKPU-UHFFFAOYSA-N
MW698.85 g/mol
LogP6.18
Rot. Bonds

About 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)

3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+) (PubChem CID 59661521) has the molecular formula C34H28IrN5 and a molecular weight of 698.85 g/mol. Its IUPAC name is 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+).

Molecular Properties

Compound Name3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)
PubChem CID59661521
Molecular FormulaC34H28IrN5
Molecular Weight698.85 g/mol
Exact Mass699.20
IUPAC Name3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)
SMILES[Ir+3].[c-]1cccc2c1-c1nccn1CC2.[c-]1cccc2c1-c1nccn1CC2.[c-]1cccc2c1C1=NC=CC1CC2
InChIInChI=1S/C12H10N.2C11H9N2.Ir/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h1-3,7-8,10H,5-6H2;2*1-3,6,8H,5,7H2;/q3*-1;+3
InChIKeyRHGNMSQHJSDKPU-UHFFFAOYSA-N
XLogP6.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+) with MolForge

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Launch Full Analysis

Related Compounds

tris(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)
CID 58401512
bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);platinum(2+)
CID 58401688
iridium(3+);bis(3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide);3-(3-methyl-3H-pyrrol-2-yl)-4H-pyridin-4-ide
CID 59661349
bis(10H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+);2-methyl-11-phenyl-10-azatetracyclo[5.4.1.02,5.03,8]dodeca-7(12),8,10-triene
CID 171043159

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)?
The IUPAC name of 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+) (CID 59661521) is 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+).
What is the SMILES notation for 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)?
The canonical SMILES for 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+) is [Ir+3].[c-]1cccc2c1-c1nccn1CC2.[c-]1cccc2c1-c1nccn1CC2.[c-]1cccc2c1C1=NC=CC1CC2.
What is the InChIKey of 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)?
The InChIKey is RHGNMSQHJSDKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N.2C11H9N2.Ir/c1-2-4-11-9(3-1)5-6-10-7-8-13-12(10)11;2*1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h1-3,7-8,10H,5-6H2;2*1-3,6,8H,5,7H2;/q3*-1;+3.
What are the key properties of 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+)?
3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+) has a molecular weight of 698.85 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,9-tetrahydrobenzo[g]indol-9-ide;bis(6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide);iridium(3+) is sourced from PubChem (CID 59661521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).