iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)

C51H36IrN3O3 — CID 59346139

IUPACiridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)
SMILES[Ir+3].[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1
InChIInChI=1S/3C17H12NO.Ir/c3*1-2-8-15(9-3-1)19-16-10-6-7-14(13-16)17-11-4-5-12-18-17;/h3*1-6,8-13H;/q3*-1;+3
InChIKeyCKLZMHPBRDJHQI-UHFFFAOYSA-N
MW931.08 g/mol
LogP13.02
Rot. Bonds9

About iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)

iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine) (PubChem CID 59346139) has the molecular formula C51H36IrN3O3 and a molecular weight of 931.08 g/mol. Its IUPAC name is iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine).

Molecular Properties

Compound Nameiridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)
PubChem CID59346139
Molecular FormulaC51H36IrN3O3
Molecular Weight931.08 g/mol
Exact Mass931.24
IUPAC Nameiridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)
SMILES[Ir+3].[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1
InChIInChI=1S/3C17H12NO.Ir/c3*1-2-8-15(9-3-1)19-16-10-6-7-14(13-16)17-11-4-5-12-18-17;/h3*1-6,8-13H;/q3*-1;+3
InChIKeyCKLZMHPBRDJHQI-UHFFFAOYSA-N
XLogP13.02
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.08
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
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4-Phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
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4,4'-Diphenoxy-2,2'-bipyridine
CID 21259177
Bis[4-(2-pyridylmethyleneamino)phenyl] ether
CID 85777498
N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline
CID 90956144
4,4'-Bis(2-(4-t-butyloxyphenyl)ethenyl)-2,2'-bipyridine
CID 129865799
tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59065447
5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine
CID 156852673
2-[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine
CID 157410364
2-Heptyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-hexyl-5-[4-(trifluoromethoxy)phenyl]pyridine;2-octyl-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 162050926
N-[(1Z)-1,3-diphenoxy-2-(trifluoromethyl)buta-1,3-dienyl]-1-pyridin-2-ylethanimine
CID 173984781
4-(4-Butoxyphenyl)-2,6-dipyridin-4-ylpyridine
CID 5231845

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)?
The IUPAC name of iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine) (CID 59346139) is iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine).
What is the SMILES notation for iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)?
The canonical SMILES for iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine) is [Ir+3].[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2ccccc2)cc1-c1ccccn1.
What is the InChIKey of iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)?
The InChIKey is CKLZMHPBRDJHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H12NO.Ir/c3*1-2-8-15(9-3-1)19-16-10-6-7-14(13-16)17-11-4-5-12-18-17;/h3*1-6,8-13H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine)?
iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine) has a molecular weight of 931.08 g/mol, XLogP of 13.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-(3-phenoxybenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 59346139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).