2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)

C42H36F2IrN3O2 — CID 58621063

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)
SMILESCc1cc(-c2ccccn2)[c-]c(-c2ncccc2OCCCCCCCCOc2c[c-]c(-c3cccc(-c4[c-]cc(F)cc4F)n3)cc2)c1.[Ir+3]
InChIInChI=1S/C42H36F2N3O2.Ir/c1-30-26-32(38-12-6-7-22-45-38)28-33(27-30)42-41(15-11-23-46-42)49-25-9-5-3-2-4-8-24-48-35-19-16-31(17-20-35)39-13-10-14-40(47-39)36-21-18-34(43)29-37(36)44;/h6-7,10-16,18-20,22-23,26-27,29H,2-5,8-9,24-25H2,1H3;/q-3;+3
InChIKeyUKZMTBPLAAYMFI-UHFFFAOYSA-N
MW844.98 g/mol
LogP10.32
Rot. Bonds15

About 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)

2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 58621063) has the molecular formula C42H36F2IrN3O2 and a molecular weight of 844.98 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)
PubChem CID58621063
Molecular FormulaC42H36F2IrN3O2
Molecular Weight844.98 g/mol
Exact Mass845.24
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)
SMILESCc1cc(-c2ccccn2)[c-]c(-c2ncccc2OCCCCCCCCOc2c[c-]c(-c3cccc(-c4[c-]cc(F)cc4F)n3)cc2)c1.[Ir+3]
InChIInChI=1S/C42H36F2N3O2.Ir/c1-30-26-32(38-12-6-7-22-45-38)28-33(27-30)42-41(15-11-23-46-42)49-25-9-5-3-2-4-8-24-48-35-19-16-31(17-20-35)39-13-10-14-40(47-39)36-21-18-34(43)29-37(36)44;/h6-7,10-16,18-20,22-23,26-27,29H,2-5,8-9,24-25H2,1H3;/q-3;+3
InChIKeyUKZMTBPLAAYMFI-UHFFFAOYSA-N
XLogP10.32
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.98
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+) with MolForge

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Related Compounds

CID 58621543
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bis(3,3-(propylenedioxy)-2,2-bipyridine)-palladium(II) bis(hexafluorophosphate)
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bis(3,3-(butylenedioxy)-2,2-bipyridine)-palladium(II) bis(hexafluorophosphate)
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[Ir(dFOMeppy)2-(5,5'-dCF3bpy)]PF6
CID 163198444
2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium
CID 57873194
CID 58203017
CID 58203017
CID 58203030
CID 58203030
CID 58351583
CID 58351583
1-[2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium
CID 58401737
CID 58621030
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CID 58621314

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+) (CID 58621063) is 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+).
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+) is Cc1cc(-c2ccccn2)[c-]c(-c2ncccc2OCCCCCCCCOc2c[c-]c(-c3cccc(-c4[c-]cc(F)cc4F)n3)cc2)c1.[Ir+3].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)?
The InChIKey is UKZMTBPLAAYMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F2N3O2.Ir/c1-30-26-32(38-12-6-7-22-45-38)28-33(27-30)42-41(15-11-23-46-42)49-25-9-5-3-2-4-8-24-48-35-19-16-31(17-20-35)39-13-10-14-40(47-39)36-21-18-34(43)29-37(36)44;/h6-7,10-16,18-20,22-23,26-27,29H,2-5,8-9,24-25H2,1H3;/q-3;+3.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+)?
2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 844.98 g/mol, XLogP of 10.32, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-6-[4-[8-[[2-(3-methyl-5-pyridin-2-ylbenzene-6-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 58621063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).