tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine

C59H36Ir3N5-3 — CID 161392879

IUPACtris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine
SMILES[Ir].[Ir].[Ir].[c-]1cc2ccccc2nc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1cccnc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C22H13N2.C19H12N.C18H11N2.3Ir/c1-5-11-19-15(7-1)13-14-21(23-19)22-18-10-3-2-8-16(18)17-9-4-6-12-20(17)24-22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-9-15-13(7-1)14-8-3-4-10-16(14)20-18(15)17-11-5-6-12-19-17;;;/h1-13H;1-8,10-13H;1-10,12H;;;/q3*-1;;;
InChIKeyZNWYDAASNKSFLV-UHFFFAOYSA-N
MW1391.62 g/mol
LogP14.50
Rot. Bonds3

About tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine

tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine (PubChem CID 161392879) has the molecular formula C59H36Ir3N5-3 and a molecular weight of 1391.62 g/mol. Its IUPAC name is tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine.

Molecular Properties

Compound Nametris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine
PubChem CID161392879
Molecular FormulaC59H36Ir3N5-3
Molecular Weight1391.62 g/mol
Exact Mass1393.19
IUPAC Nametris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine
SMILES[Ir].[Ir].[Ir].[c-]1cc2ccccc2nc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1cccnc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C22H13N2.C19H12N.C18H11N2.3Ir/c1-5-11-19-15(7-1)13-14-21(23-19)22-18-10-3-2-8-16(18)17-9-4-6-12-20(17)24-22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-9-15-13(7-1)14-8-3-4-10-16(14)20-18(15)17-11-5-6-12-19-17;;;/h1-13H;1-8,10-13H;1-10,12H;;;/q3*-1;;;
InChIKeyZNWYDAASNKSFLV-UHFFFAOYSA-N
XLogP14.50
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.62
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3H-pyridin-3-id-2-yl)-3H-quinolin-3-ide;yttrium
CID 168765696
bis(iridium);2-(3H-pyridin-3-id-2-yl)quinoline;2-quinolin-2-yl-3H-quinolin-3-ide
CID 162219819
iridium;8-methyl-4-phenyl-3,7-phenanthroline
CID 168852706
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
iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
CID 167354332
iridium;7-phenyl-4-phenylbenzo[f]isoquinoline
CID 59470319
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
iridium;4-phenyl-1-phenylisoquinoline
CID 58240172
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
iridium;1-phenyl-3-propylisoquinoline
CID 58850587

Frequently Asked Questions

What is the IUPAC name of tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine?
The IUPAC name of tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine (CID 161392879) is tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine.
What is the SMILES notation for tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine?
The canonical SMILES for tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine is [Ir].[Ir].[Ir].[c-]1cc2ccccc2nc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1cccnc1-c1nc2ccccc2c2ccccc12.
What is the InChIKey of tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine?
The InChIKey is ZNWYDAASNKSFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N2.C19H12N.C18H11N2.3Ir/c1-5-11-19-15(7-1)13-14-21(23-19)22-18-10-3-2-8-16(18)17-9-4-6-12-20(17)24-22;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-9-15-13(7-1)14-8-3-4-10-16(14)20-18(15)17-11-5-6-12-19-17;;;/h1-13H;1-8,10-13H;1-10,12H;;;/q3*-1;;;.
What are the key properties of tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine?
tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine has a molecular weight of 1391.62 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iridium);6-phenylphenanthridine;6-(3H-pyridin-3-id-2-yl)phenanthridine;6-(3H-quinolin-3-id-2-yl)phenanthridine is sourced from PubChem (CID 161392879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).