6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine

C29H20IrN4-2 — CID 168822002

IUPAC6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine
SMILES[C-]#[N+]c1cc[c-]c(-c2ncccc2-c2ccccc2)c1.[Ir].[c-]1cccc2c1-c1nccn1CC2
InChIInChI=1S/C18H11N2.C11H9N2.Ir/c1-19-16-10-5-9-15(13-16)18-17(11-6-12-20-18)14-7-3-2-4-8-14;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-8,10-13H;1-3,6,8H,5,7H2;/q2*-1;
InChIKeyUWOAHPGJPVKHEO-UHFFFAOYSA-N
MW616.72 g/mol
LogP6.67
Rot. Bonds2

About 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine (PubChem CID 168822002) has the molecular formula C29H20IrN4-2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine.

Molecular Properties

Compound Name6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine
PubChem CID168822002
Molecular FormulaC29H20IrN4-2
Molecular Weight616.72 g/mol
Exact Mass617.13
IUPAC Name6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine
SMILES[C-]#[N+]c1cc[c-]c(-c2ncccc2-c2ccccc2)c1.[Ir].[c-]1cccc2c1-c1nccn1CC2
InChIInChI=1S/C18H11N2.C11H9N2.Ir/c1-19-16-10-5-9-15(13-16)18-17(11-6-12-20-18)14-7-3-2-4-8-14;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-8,10-13H;1-3,6,8H,5,7H2;/q2*-1;
InChIKeyUWOAHPGJPVKHEO-UHFFFAOYSA-N
XLogP6.67
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 56.67
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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Related Compounds

6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(2-isocyanobenzene-6-id-1-yl)-5-methyl-4-phenylpyridine
CID 168821469
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;4-fluoro-5-phenyl-2-phenylpyridine;iridium
CID 168821825
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2-(2,3-diisocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium
CID 168821813
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-phenyl-2-phenylpyridine
CID 168821625
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium
CID 168822045
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-isocyano-3-(4-methyl-5-phenyl-2-pyridinyl)benzene-2-ide-1-carbonitrile
CID 168821892
deuterium monohydride;1-(2,6-dimethyl-4-phenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)imidazole;iridium
CID 159668232
2-(3-isocyanophenyl)-3-phenylpyridine
CID 168821758
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile
CID 168822112
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;2-(3-isocyanobenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole
CID 58947288
5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(2-fluorobenzene-6-id-1-yl)-3-phenylpyridine;iridium(3+)
CID 168822063

Frequently Asked Questions

What is the IUPAC name of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine?
The IUPAC name of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine (CID 168822002) is 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine.
What is the SMILES notation for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine?
The canonical SMILES for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine is [C-]#[N+]c1cc[c-]c(-c2ncccc2-c2ccccc2)c1.[Ir].[c-]1cccc2c1-c1nccn1CC2.
What is the InChIKey of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine?
The InChIKey is UWOAHPGJPVKHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N2.C11H9N2.Ir/c1-19-16-10-5-9-15(13-16)18-17(11-6-12-20-18)14-7-3-2-4-8-14;1-2-4-10-9(3-1)5-7-13-8-6-12-11(10)13;/h2-8,10-13H;1-3,6,8H,5,7H2;/q2*-1;.
What are the key properties of 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine?
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine has a molecular weight of 616.72 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;iridium;2-(3-isocyanobenzene-6-id-1-yl)-3-phenylpyridine is sourced from PubChem (CID 168822002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).