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-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium

C66H79ClF10IrN6O16-2 — CID 171721147

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-[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)OCCOCCOCCOCCNC(=O)OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir]
InChIInChI=1S/C42H69ClN4O16.2C12H5F5N.Ir/c43-7-3-1-2-4-13-51-17-18-52-14-10-46-41(49)62-33-29-58-24-23-55-21-19-53-15-11-47-42(50)63-34-30-59-26-25-57-28-32-61-38-6-9-45-40(36-38)39-35-37(5-8-44-39)60-31-27-56-22-20-54-16-12-48;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,35-36,48H,1-4,7,10-34H2,(H,46,49)(H,47,50);2*1-2,4-6H;/q;2*-1;
InChIKeyYZFZDKXUYSUJOZ-UHFFFAOYSA-N
MW1630.03 g/mol
LogP10.98
Rot. Bonds46

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-[2-(6-chlorohexoxy)ethoxy]ethyl]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-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium (PubChem CID 171721147) has the molecular formula C66H79ClF10IrN6O16-2 and a molecular weight of 1630.03 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-[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-[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-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium
PubChem CID171721147
Molecular FormulaC66H79ClF10IrN6O16-2
Molecular Weight1630.03 g/mol
Exact Mass1629.47
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-[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)OCCOCCOCCOCCNC(=O)OCCOCCOCCOc1ccnc(-c2cc(OCCOCCOCCO)ccn2)c1.[Ir]
InChIInChI=1S/C42H69ClN4O16.2C12H5F5N.Ir/c43-7-3-1-2-4-13-51-17-18-52-14-10-46-41(49)62-33-29-58-24-23-55-21-19-53-15-11-47-42(50)63-34-30-59-26-25-57-28-32-61-38-6-9-45-40(36-38)39-35-37(5-8-44-39)60-31-27-56-22-20-54-16-12-48;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,35-36,48H,1-4,7,10-34H2,(H,46,49)(H,47,50);2*1-2,4-6H;/q;2*-1;
InChIKeyYZFZDKXUYSUJOZ-UHFFFAOYSA-N
XLogP10.98
TPSA249.98 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds46
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.03
LogP ≤ 510.98
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'}

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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-[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-[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-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium (CID 171721147) 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-[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-[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-[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-[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-[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)OCCOCCOCCOCCNC(=O)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-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium?
The InChIKey is YZFZDKXUYSUJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69ClN4O16.2C12H5F5N.Ir/c43-7-3-1-2-4-13-51-17-18-52-14-10-46-41(49)62-33-29-58-24-23-55-21-19-53-15-11-47-42(50)63-34-30-59-26-25-57-28-32-61-38-6-9-45-40(36-38)39-35-37(5-8-44-39)60-31-27-56-22-20-54-16-12-48;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h5-6,8-9,35-36,48H,1-4,7,10-34H2,(H,46,49)(H,47,50);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-[2-(6-chlorohexoxy)ethoxy]ethyl]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-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium has a molecular weight of 1630.03 g/mol, XLogP of 10.98, 46 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-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;iridium is sourced from PubChem (CID 171721147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).