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

C65H77ClF10IrN6O16-2 — CID 171721141

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]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(NCCOCCOCCOCCOC(=O)NCOCCOCCCCCCCl)OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir]
InChIInChI=1S/C41H67ClN4O16.2C12H5F5N.Ir/c42-7-3-1-2-4-12-50-23-24-58-35-46-41(49)62-32-28-56-20-19-53-17-15-51-13-10-45-40(48)61-31-27-57-22-21-55-26-30-60-37-6-9-44-39(34-37)38-33-36(5-8-43-38)59-29-25-54-18-16-52-14-11-47;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,33-34,47H,1-4,7,10-32,35H2,(H,45,48)(H,46,49);2*1-2,4-6H;/q;2*-1;
InChIKeyGLWYBYMFWKDKDU-UHFFFAOYSA-N
MW1616.01 g/mol
LogP10.94
Rot. Bonds45

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium (PubChem CID 171721141) has the molecular formula C65H77ClF10IrN6O16-2 and a molecular weight of 1616.01 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium
PubChem CID171721141
Molecular FormulaC65H77ClF10IrN6O16-2
Molecular Weight1616.01 g/mol
Exact Mass1615.46
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]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(NCCOCCOCCOCCOC(=O)NCOCCOCCCCCCCl)OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir]
InChIInChI=1S/C41H67ClN4O16.2C12H5F5N.Ir/c42-7-3-1-2-4-12-50-23-24-58-35-46-41(49)62-32-28-56-20-19-53-17-15-51-13-10-45-40(48)61-31-27-57-22-21-55-26-30-60-37-6-9-44-39(34-37)38-33-36(5-8-43-38)59-29-25-54-18-16-52-14-11-47;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,33-34,47H,1-4,7,10-32,35H2,(H,45,48)(H,46,49);2*1-2,4-6H;/q;2*-1;
InChIKeyGLWYBYMFWKDKDU-UHFFFAOYSA-N
XLogP10.94
TPSA249.98 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.01
LogP ≤ 510.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium (CID 171721141) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]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(NCCOCCOCCOCCOC(=O)NCOCCOCCCCCCCl)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-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium?
The InChIKey is GLWYBYMFWKDKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67ClN4O16.2C12H5F5N.Ir/c42-7-3-1-2-4-12-50-23-24-58-35-46-41(49)62-32-28-56-20-19-53-17-15-51-13-10-45-40(48)61-31-27-57-22-21-55-26-30-60-37-6-9-44-39(34-37)38-33-36(5-8-43-38)59-29-25-54-18-16-52-14-11-47;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,33-34,47H,1-4,7,10-32,35H2,(H,45,48)(H,46,49);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-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium has a molecular weight of 1616.01 g/mol, XLogP of 10.94, 45 rotatable bonds, 3 hydrogen bond donors, and 20 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-[2-[2-[2-[[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-(6-chlorohexoxy)ethoxymethyl]carbamate;iridium is sourced from PubChem (CID 171721141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).