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

C54H56ClF10IrN5O9-2 — CID 170518307

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESCOCCOCCOCCOc1ccnc(-c2cc(OCCOC(=O)NCCOCCOCCCCCCCl)ccn2)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir]
InChIInChI=1S/C30H46ClN3O9.2C12H5F5N.Ir/c1-36-14-15-39-18-19-40-20-21-41-26-6-9-32-28(24-26)29-25-27(7-10-33-29)42-22-23-43-30(35)34-11-13-38-17-16-37-12-5-3-2-4-8-31;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h6-7,9-10,24-25H,2-5,8,11-23H2,1H3,(H,34,35);2*1-2,4-6H;/q;2*-1;
InChIKeyAZLFXVNVHCMZLC-UHFFFAOYSA-N
MW1336.72 g/mol
LogP11.83
Rot. Bonds29

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 170518307) has the molecular formula C54H56ClF10IrN5O9-2 and a molecular weight of 1336.72 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
PubChem CID170518307
Molecular FormulaC54H56ClF10IrN5O9-2
Molecular Weight1336.72 g/mol
Exact Mass1336.32
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESCOCCOCCOCCOc1ccnc(-c2cc(OCCOC(=O)NCCOCCOCCCCCCCl)ccn2)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir]
InChIInChI=1S/C30H46ClN3O9.2C12H5F5N.Ir/c1-36-14-15-39-18-19-40-20-21-41-26-6-9-32-28(24-26)29-25-27(7-10-33-29)42-22-23-43-30(35)34-11-13-38-17-16-37-12-5-3-2-4-8-31;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h6-7,9-10,24-25H,2-5,8,11-23H2,1H3,(H,34,35);2*1-2,4-6H;/q;2*-1;
InChIKeyAZLFXVNVHCMZLC-UHFFFAOYSA-N
XLogP11.83
TPSA154.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.72
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 170518307) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is COCCOCCOCCOc1ccnc(-c2cc(OCCOC(=O)NCCOCCOCCCCCCCl)ccn2)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The InChIKey is AZLFXVNVHCMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46ClN3O9.2C12H5F5N.Ir/c1-36-14-15-39-18-19-40-20-21-41-26-6-9-32-28(24-26)29-25-27(7-10-33-29)42-22-23-43-30(35)34-11-13-38-17-16-37-12-5-3-2-4-8-31;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h6-7,9-10,24-25H,2-5,8,11-23H2,1H3,(H,34,35);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);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 1336.72 g/mol, XLogP of 11.83, 29 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 170518307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).