1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium

C23H30F4IrNO3- — CID 58648891

IUPAC1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESCCC(CC)CCOC(O)CC(C)O.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir]
InChIInChI=1S/C12H6F4N.C11H24O3.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-4-10(5-2)6-7-14-11(13)8-9(3)12;/h1,3-7H;9-13H,4-8H2,1-3H3;/q-1;;
InChIKeyFJMDBVAYDOTXBL-UHFFFAOYSA-N
MW636.71 g/mol
LogP5.62
Rot. Bonds9

About 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium

1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium (PubChem CID 58648891) has the molecular formula C23H30F4IrNO3- and a molecular weight of 636.71 g/mol. Its IUPAC name is 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium.

Molecular Properties

Compound Name1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
PubChem CID58648891
Molecular FormulaC23H30F4IrNO3-
Molecular Weight636.71 g/mol
Exact Mass637.18
IUPAC Name1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESCCC(CC)CCOC(O)CC(C)O.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir]
InChIInChI=1S/C12H6F4N.C11H24O3.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-4-10(5-2)6-7-14-11(13)8-9(3)12;/h1,3-7H;9-13H,4-8H2,1-3H3;/q-1;;
InChIKeyFJMDBVAYDOTXBL-UHFFFAOYSA-N
XLogP5.62
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386235
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
CID 19386242
5-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-(3,4-difluorophenyl)pyridine
CID 19386253
2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
CID 19386315
2-(3,4-Difluorophenyl)-5-[2-(5-propyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386321
2-(3,4-Difluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386327
2-(3,4-Difluorophenyl)-5-[2-(5-pent-4-enyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386356
2-(4-Fluorophenyl)-5-[2-(5-propyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386375
5-[2-(5-Butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine
CID 19386379
5-[2-(5-Butyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine
CID 19386391
2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
CID 19386443
5-[2-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]ethynyl]-2-(4-fluorophenyl)pyridine
CID 19386464

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium?
The IUPAC name of 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium (CID 58648891) is 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium.
What is the SMILES notation for 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium?
The canonical SMILES for 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium is CCC(CC)CCOC(O)CC(C)O.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)cc1.[Ir].
What is the InChIKey of 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium?
The InChIKey is FJMDBVAYDOTXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N.C11H24O3.Ir/c13-10-4-1-8(2-5-10)11-6-3-9(7-17-11)12(14,15)16;1-4-10(5-2)6-7-14-11(13)8-9(3)12;/h1,3-7H;9-13H,4-8H2,1-3H3;/q-1;;.
What are the key properties of 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium?
1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium has a molecular weight of 636.71 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpentoxy)butane-1,3-diol;2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium is sourced from PubChem (CID 58648891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).