4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine

C48H36F8N2O4 — CID 101341350

IUPAC4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine
SMILESCOCCOc1ccc(-c2cccc(-c3ccc(OCCOC)c(-c4c(F)c(F)c(Cc5ccncc5)c(F)c4F)c3)c2)cc1-c1c(F)c(F)c(Cc2ccncc2)c(F)c1F
InChIInChI=1S/C48H36F8N2O4/c1-59-18-20-61-37-8-6-31(25-33(37)39-45(53)41(49)35(42(50)46(39)54)22-27-10-14-57-15-11-27)29-4-3-5-30(24-29)32-7-9-38(62-21-19-60-2)34(26-32)40-47(55)43(51)36(44(52)48(40)56)23-28-12-16-58-17-13-28/h3-17,24-26H,18-23H2,1-2H3
InChIKeyWLEFBKFQRPYKIN-UHFFFAOYSA-N
MW856.81 g/mol
LogP11.49
Rot. Bonds16

About 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine

4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine (PubChem CID 101341350) has the molecular formula C48H36F8N2O4 and a molecular weight of 856.81 g/mol. Its IUPAC name is 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine.

Molecular Properties

Compound Name4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine
PubChem CID101341350
Molecular FormulaC48H36F8N2O4
Molecular Weight856.81 g/mol
Exact Mass856.25
IUPAC Name4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine
SMILESCOCCOc1ccc(-c2cccc(-c3ccc(OCCOC)c(-c4c(F)c(F)c(Cc5ccncc5)c(F)c4F)c3)c2)cc1-c1c(F)c(F)c(Cc2ccncc2)c(F)c1F
InChIInChI=1S/C48H36F8N2O4/c1-59-18-20-61-37-8-6-31(25-33(37)39-45(53)41(49)35(42(50)46(39)54)22-27-10-14-57-15-11-27)29-4-3-5-30(24-29)32-7-9-38(62-21-19-60-2)34(26-32)40-47(55)43(51)36(44(52)48(40)56)23-28-12-16-58-17-13-28/h3-17,24-26H,18-23H2,1-2H3
InChIKeyWLEFBKFQRPYKIN-UHFFFAOYSA-N
XLogP11.49
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.81
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine?
The IUPAC name of 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine (CID 101341350) is 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine.
What is the SMILES notation for 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine?
The canonical SMILES for 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine is COCCOc1ccc(-c2cccc(-c3ccc(OCCOC)c(-c4c(F)c(F)c(Cc5ccncc5)c(F)c4F)c3)c2)cc1-c1c(F)c(F)c(Cc2ccncc2)c(F)c1F.
What is the InChIKey of 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine?
The InChIKey is WLEFBKFQRPYKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F8N2O4/c1-59-18-20-61-37-8-6-31(25-33(37)39-45(53)41(49)35(42(50)46(39)54)22-27-10-14-57-15-11-27)29-4-3-5-30(24-29)32-7-9-38(62-21-19-60-2)34(26-32)40-47(55)43(51)36(44(52)48(40)56)23-28-12-16-58-17-13-28/h3-17,24-26H,18-23H2,1-2H3.
What are the key properties of 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine?
4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine has a molecular weight of 856.81 g/mol, XLogP of 11.49, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3,5,6-tetrafluoro-4-[2-(2-methoxyethoxy)-5-[3-[4-(2-methoxyethoxy)-3-[2,3,5,6-tetrafluoro-4-(pyridin-4-ylmethyl)phenyl]phenyl]phenyl]phenyl]phenyl]methyl]pyridine is sourced from PubChem (CID 101341350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).