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

C76H98ClF10IrN7O21-2 — CID 171721155

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESCOCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCOC(=O)NCCOCCOCCOCCOC(=O)NCCOCCOCCOCCOC(=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/C52H88ClN5O21.2C12H5F5N.Ir/c1-62-18-19-67-26-29-70-34-39-75-46-6-9-54-48(44-46)49-45-47(7-10-55-49)76-40-35-71-32-33-74-38-43-79-52(61)58-13-17-66-23-25-69-28-31-73-37-42-78-51(60)57-12-16-65-22-24-68-27-30-72-36-41-77-50(59)56-11-15-64-21-20-63-14-5-3-2-4-8-53;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h6-7,9-10,44-45H,2-5,8,11-43H2,1H3,(H,56,59)(H,57,60)(H,58,61);2*1-2,4-6H;/q;2*-1;
InChIKeyXXTCNNPXKNJOGH-UHFFFAOYSA-N
MW1863.30 g/mol
LogP11.41
Rot. Bonds59

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 171721155) has the molecular formula C76H98ClF10IrN7O21-2 and a molecular weight of 1863.30 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
PubChem CID171721155
Molecular FormulaC76H98ClF10IrN7O21-2
Molecular Weight1863.30 g/mol
Exact Mass1862.60
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
SMILESCOCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCOC(=O)NCCOCCOCCOCCOC(=O)NCCOCCOCCOCCOC(=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/C52H88ClN5O21.2C12H5F5N.Ir/c1-62-18-19-67-26-29-70-34-39-75-46-6-9-54-48(44-46)49-45-47(7-10-55-49)76-40-35-71-32-33-74-38-43-79-52(61)58-13-17-66-23-25-69-28-31-73-37-42-78-51(60)57-12-16-65-22-24-68-27-30-72-36-41-77-50(59)56-11-15-64-21-20-63-14-5-3-2-4-8-53;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h6-7,9-10,44-45H,2-5,8,11-43H2,1H3,(H,56,59)(H,57,60)(H,58,61);2*1-2,4-6H;/q;2*-1;
InChIKeyXXTCNNPXKNJOGH-UHFFFAOYSA-N
XLogP11.41
TPSA305.00 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds59
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.30
LogP ≤ 511.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 171721155) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is COCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCOC(=O)NCCOCCOCCOCCOC(=O)NCCOCCOCCOCCOC(=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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
The InChIKey is XXTCNNPXKNJOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88ClN5O21.2C12H5F5N.Ir/c1-62-18-19-67-26-29-70-34-39-75-46-6-9-54-48(44-46)49-45-47(7-10-55-49)76-40-35-71-32-33-74-38-43-79-52(61)58-13-17-66-23-25-69-28-31-73-37-42-78-51(60)57-12-16-65-22-24-68-27-30-72-36-41-77-50(59)56-11-15-64-21-20-63-14-5-3-2-4-8-53;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h6-7,9-10,44-45H,2-5,8,11-43H2,1H3,(H,56,59)(H,57,60)(H,58,61);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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 1863.30 g/mol, XLogP of 11.41, 59 rotatable bonds, 3 hydrogen bond donors, and 25 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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-pyridinyl]-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 171721155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).