6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine

C27H18IrN2O-2 — CID 153447014

IUPAC6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine
SMILES[Ir].[c-]1cccc2c1-c1ncc3ccccc3c1OC2.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H10NO.C11H8N.Ir/c1-4-8-14-11(5-1)9-17-15-13-7-3-2-6-12(13)10-18-16(14)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-9H,10H2;1-6,8-9H;/q2*-1;
InChIKeyCCJFFJPDYCSZSK-UHFFFAOYSA-N
MW578.67 g/mol
LogP6.14
Rot. Bonds1

About 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine

6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine (PubChem CID 153447014) has the molecular formula C27H18IrN2O-2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine.

Molecular Properties

Compound Name6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine
PubChem CID153447014
Molecular FormulaC27H18IrN2O-2
Molecular Weight578.67 g/mol
Exact Mass579.11
IUPAC Name6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine
SMILES[Ir].[c-]1cccc2c1-c1ncc3ccccc3c1OC2.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H10NO.C11H8N.Ir/c1-4-8-14-11(5-1)9-17-15-13-7-3-2-6-12(13)10-18-16(14)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-9H,10H2;1-6,8-9H;/q2*-1;
InChIKeyCCJFFJPDYCSZSK-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;4-phenyl-6,10-dihydro-3H-isochromeno[4,3-b]pyridine-3,10-diide;2-pyridin-2-ylindol-1-ide;yttrium
CID 153447085
6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
CID 153446953
iridium;tris(2-phenylpyridine)
CID 23386734
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium;3-phenyl-6,10-dihydro-2H-isochromeno[4,3-b]pyridine-2,10-diide;yttrium
CID 153447045
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074
chlorozinc(1+);2-phenylpyridine
CID 59773311
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
CID 165170222
CID 165170222
CID 165170372
CID 165170372

Frequently Asked Questions

What is the IUPAC name of 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine?
The IUPAC name of 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine (CID 153447014) is 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine.
What is the SMILES notation for 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine?
The canonical SMILES for 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine is [Ir].[c-]1cccc2c1-c1ncc3ccccc3c1OC2.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine?
The InChIKey is CCJFFJPDYCSZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10NO.C11H8N.Ir/c1-4-8-14-11(5-1)9-17-15-13-7-3-2-6-12(13)10-18-16(14)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-9H,10H2;1-6,8-9H;/q2*-1;.
What are the key properties of 6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine?
6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine 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-c]isoquinolin-10-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 153447014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).