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

C41H36IrN3O2 — CID 58621536

IUPACiridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine
SMILES[Ir+3].[c-]1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1
InChIInChI=1S/C41H36N3O2.Ir/c1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;/h5-9,12-15,17-23,25-28H,1-4,10-11,29-30H2;/q-3;+3
InChIKeyMRCPDLQJXNGTGB-UHFFFAOYSA-N
MW794.97 g/mol
LogP9.74
Rot. Bonds15

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

iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine (PubChem CID 58621536) has the molecular formula C41H36IrN3O2 and a molecular weight of 794.97 g/mol. Its IUPAC name is iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine
PubChem CID58621536
Molecular FormulaC41H36IrN3O2
Molecular Weight794.97 g/mol
Exact Mass795.24
IUPAC Nameiridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine
SMILES[Ir+3].[c-]1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1
InChIInChI=1S/C41H36N3O2.Ir/c1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;/h5-9,12-15,17-23,25-28H,1-4,10-11,29-30H2;/q-3;+3
InChIKeyMRCPDLQJXNGTGB-UHFFFAOYSA-N
XLogP9.74
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.97
LogP ≤ 59.74
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'}

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Related Compounds

2-[(3S,4S)-1-(pyridin-4-ylmethyl)-4-(pyridin-3-yloxymethyl)pyrrolidin-3-yl]pyridine
CID 110203294
CID 58621543
CID 58621543
bis(3,3-(propylenedioxy)-2,2-bipyridine)-palladium(II) bis(hexafluorophosphate)
CID 139150659
bis(3,3-(butylenedioxy)-2,2-bipyridine)-palladium(II) bis(hexafluorophosphate)
CID 139150660
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
4-[3-(2-Phenylindolizin-6-yl)oxypropyl]morpholine
CID 58367786
1-[2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium
CID 58401737
CID 58621030
CID 58621030
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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine (CID 58621536) is iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine is [Ir+3].[c-]1ccccc1-c1cccc(-c2[c-]cc(OCCCCCCCCOc3cccnc3-c3[c-]c(-c4ccccn4)ccc3)cc2)n1.
What is the InChIKey of iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine?
The InChIKey is MRCPDLQJXNGTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N3O2.Ir/c1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;/h5-9,12-15,17-23,25-28H,1-4,10-11,29-30H2;/q-3;+3.
What are the key properties of iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine?
iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine has a molecular weight of 794.97 g/mol, XLogP of 9.74, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylbenzene-2-id-1-yl)-3-pyridinyl]oxy]octoxy]benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 58621536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).