6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline

C27H18IrN2O-2 — CID 153446953

IUPAC6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
SMILES[Ir].[c-]1cccc2c1-c1ncccc1OC2.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C12H8NO.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11;/h1-7,9-11H;1-4,6-7H,8H2;/q2*-1;
InChIKeyPWEYSAIMPABJMI-UHFFFAOYSA-N
MW578.67 g/mol
LogP6.14
Rot. Bonds1

About 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline

6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline (PubChem CID 153446953) has the molecular formula C27H18IrN2O-2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline.

Molecular Properties

Compound Name6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
PubChem CID153446953
Molecular FormulaC27H18IrN2O-2
Molecular Weight578.67 g/mol
Exact Mass579.11
IUPAC Name6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
SMILES[Ir].[c-]1cccc2c1-c1ncccc1OC2.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C12H8NO.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11;/h1-7,9-11H;1-4,6-7H,8H2;/q2*-1;
InChIKeyPWEYSAIMPABJMI-UHFFFAOYSA-N
XLogP6.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.14
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

iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline
CID 153446971
6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine
CID 153447014
iridium;8-phenyl-7,10-dihydro-6H-isochromeno[4,3-b]pyridine-7,10-diide;yttrium
CID 153447007
iridium;3-phenyl-6,10-dihydro-2H-isochromeno[4,3-b]pyridine-2,10-diide;yttrium
CID 153447045
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
CID 59865379
CID 59865379
bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
CID 59336500
CID 158059987
CID 158059987
1-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium;1-phenylisoquinoline
CID 140587029
iridium(3+);1-methanidyl-2-phenylpyridin-1-ium;1-phenylisoquinoline
CID 155624636
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313

Frequently Asked Questions

What is the IUPAC name of 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline?
The IUPAC name of 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline (CID 153446953) is 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline.
What is the SMILES notation for 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline?
The canonical SMILES for 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline is [Ir].[c-]1cccc2c1-c1ncccc1OC2.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline?
The InChIKey is PWEYSAIMPABJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C12H8NO.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-5-10-9(4-1)8-14-11-6-3-7-13-12(10)11;/h1-7,9-11H;1-4,6-7H,8H2;/q2*-1;.
What are the key properties of 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline?
6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline has a molecular weight of 578.67 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline is sourced from PubChem (CID 153446953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).