bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium

C57H62ClF10IrN5O11-2 — CID 171721157

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(NCCOCCOCCCCCCCl)OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir]
InChIInChI=1S/C33H52ClN3O11.2C12H5F5N.Ir/c34-7-3-1-2-4-12-40-15-16-41-13-10-37-33(39)48-26-23-45-20-19-44-22-25-47-30-6-9-36-32(28-30)31-27-29(5-8-35-31)46-24-21-43-18-17-42-14-11-38;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,27-28,38H,1-4,7,10-26H2,(H,37,39);2*1-2,4-6H;/q;2*-1;
InChIKeyJVISZVHQRAVGDD-UHFFFAOYSA-N
MW1410.80 g/mol
LogP11.21
Rot. Bonds34

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium (PubChem CID 171721157) has the molecular formula C57H62ClF10IrN5O11-2 and a molecular weight of 1410.80 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium
PubChem CID171721157
Molecular FormulaC57H62ClF10IrN5O11-2
Molecular Weight1410.80 g/mol
Exact Mass1410.36
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium
SMILESFc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(NCCOCCOCCCCCCCl)OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir]
InChIInChI=1S/C33H52ClN3O11.2C12H5F5N.Ir/c34-7-3-1-2-4-12-40-15-16-41-13-10-37-33(39)48-26-23-45-20-19-44-22-25-47-30-6-9-36-32(28-30)31-27-29(5-8-35-31)46-24-21-43-18-17-42-14-11-38;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,27-28,38H,1-4,7,10-26H2,(H,37,39);2*1-2,4-6H;/q;2*-1;
InChIKeyJVISZVHQRAVGDD-UHFFFAOYSA-N
XLogP11.21
TPSA183.96 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.80
LogP ≤ 511.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium (CID 171721157) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium is Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(NCCOCCOCCCCCCCl)OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium?
The InChIKey is JVISZVHQRAVGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52ClN3O11.2C12H5F5N.Ir/c34-7-3-1-2-4-12-40-15-16-41-13-10-37-33(39)48-26-23-45-20-19-44-22-25-47-30-6-9-36-32(28-30)31-27-29(5-8-35-31)46-24-21-43-18-17-42-14-11-38;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,27-28,38H,1-4,7,10-26H2,(H,37,39);2*1-2,4-6H;/q;2*-1;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium has a molecular weight of 1410.80 g/mol, XLogP of 11.21, 34 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium is sourced from PubChem (CID 171721157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).