2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)

C39H31FIrN3O2 — CID 58621193

IUPAC2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)
SMILESCC(OCCOc1ccccn1)(c1cccc(-c2[c-]cccc2)n1)c1cccc(C(C)(c2[c-]cccc2)c2[c-]ccc(F)c2)n1.[Ir+3]
InChIInChI=1S/C39H31FN3O2.Ir/c1-38(30-16-7-4-8-17-30,31-18-11-19-32(40)28-31)34-21-13-23-36(43-34)39(2,45-27-26-44-37-24-9-10-25-41-37)35-22-12-20-33(42-35)29-14-5-3-6-15-29;/h3-14,16,19-25,28H,26-27H2,1-2H3;/q-3;+3
InChIKeyPQJKTSURXYIYMH-UHFFFAOYSA-N
MW784.91 g/mol
LogP7.79
Rot. Bonds11

About 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)

2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+) (PubChem CID 58621193) has the molecular formula C39H31FIrN3O2 and a molecular weight of 784.91 g/mol. Its IUPAC name is 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+).

Molecular Properties

Compound Name2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)
PubChem CID58621193
Molecular FormulaC39H31FIrN3O2
Molecular Weight784.91 g/mol
Exact Mass785.20
IUPAC Name2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)
SMILESCC(OCCOc1ccccn1)(c1cccc(-c2[c-]cccc2)n1)c1cccc(C(C)(c2[c-]cccc2)c2[c-]ccc(F)c2)n1.[Ir+3]
InChIInChI=1S/C39H31FN3O2.Ir/c1-38(30-16-7-4-8-17-30,31-18-11-19-32(40)28-31)34-21-13-23-36(43-34)39(2,45-27-26-44-37-24-9-10-25-41-37)35-22-12-20-33(42-35)29-14-5-3-6-15-29;/h3-14,16,19-25,28H,26-27H2,1-2H3;/q-3;+3
InChIKeyPQJKTSURXYIYMH-UHFFFAOYSA-N
XLogP7.79
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 57.79
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

Pyridine derivative 12
CID 118205502
2-(2,4-Difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol
CID 58621418
4-(6-Fluoro-3-pyridinyl)-2-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydroquinoline
CID 118205217
4-(2-Fluoro-5-methylpyridin-3-yl)-2-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydroquinoline
CID 118205297
4-(2-fluoro-4-pyridinyl)-2-(pyridin-2-ylmethoxy)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 118205407
2-[(6-Fluoropyridin-2-yl)methoxy]-4-(pyridin-3-yl)-5,6,7,8-tetrahydroquinoline
CID 118205428
4-(5-Fluoro-3-pyridinyl)-2-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydroquinoline
CID 118205453
4-(4-Fluoro-2-pyridinyl)-2-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydroquinoline
CID 118205472
4-(2-Fluoropyridin-3-yl)-2-(pyridin-2-ylmethoxy)-5,6,7,8-tetrahydroquinoline
CID 118205540
2-[5-[6-(2-Fluoroethoxy)-3-pyridinyl]-2-pyridinyl]-3,3-dimethyl-1-pyridin-3-ylbutan-2-ol
CID 118447771
6-[1-[4-[[5-[[4-[1-[1-(2,3-Dihydrofuro[2,3-b]pyridin-6-yl)ethyl]piperidin-4-yl]oxy-6-methyl-2-pyridinyl]methyl]-2-(trifluoromethyl)-4-pyridinyl]oxy]piperidin-1-yl]ethyl]-7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 146287231
2-[1-(3-Fluorophenyl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine
CID 58621194

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)?
The IUPAC name of 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+) (CID 58621193) is 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+).
What is the SMILES notation for 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)?
The canonical SMILES for 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+) is CC(OCCOc1ccccn1)(c1cccc(-c2[c-]cccc2)n1)c1cccc(C(C)(c2[c-]cccc2)c2[c-]ccc(F)c2)n1.[Ir+3].
What is the InChIKey of 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)?
The InChIKey is PQJKTSURXYIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN3O2.Ir/c1-38(30-16-7-4-8-17-30,31-18-11-19-32(40)28-31)34-21-13-23-36(43-34)39(2,45-27-26-44-37-24-9-10-25-41-37)35-22-12-20-33(42-35)29-14-5-3-6-15-29;/h3-14,16,19-25,28H,26-27H2,1-2H3;/q-3;+3.
What are the key properties of 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+)?
2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+) has a molecular weight of 784.91 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorobenzene-6-id-1-yl)-1-phenylethyl]-6-[1-(6-phenyl-2-pyridinyl)-1-(2-pyridin-2-yloxyethoxy)ethyl]pyridine;iridium(3+) is sourced from PubChem (CID 58621193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).