1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane

C37H40F8O2 — CID 157393835

IUPAC1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane
SMILESCC.CC.CC(C)(C)Oc1ccc(Cc2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(C(C)(C)C)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C33H28F8O2.2C2H6/c1-32(2,3)22-27(38)23(34)20(24(35)28(22)39)21-25(36)29(40)31(30(41)26(21)37)42-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)43-33(4,5)6;2*1-2/h7-14H,15H2,1-6H3;2*1-2H3
InChIKeyBMIIZECNBUHKCY-UHFFFAOYSA-N
MW668.71 g/mol
LogP12.38
Rot. Bonds6

About 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane

1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane (PubChem CID 157393835) has the molecular formula C37H40F8O2 and a molecular weight of 668.71 g/mol. Its IUPAC name is 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane.

Molecular Properties

Compound Name1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane
PubChem CID157393835
Molecular FormulaC37H40F8O2
Molecular Weight668.71 g/mol
Exact Mass668.29
IUPAC Name1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane
SMILESCC.CC.CC(C)(C)Oc1ccc(Cc2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(C(C)(C)C)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C33H28F8O2.2C2H6/c1-32(2,3)22-27(38)23(34)20(24(35)28(22)39)21-25(36)29(40)31(30(41)26(21)37)42-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)43-33(4,5)6;2*1-2/h7-14H,15H2,1-6H3;2*1-2H3
InChIKeyBMIIZECNBUHKCY-UHFFFAOYSA-N
XLogP12.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.71
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane?
The IUPAC name of 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane (CID 157393835) is 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane.
What is the SMILES notation for 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane?
The canonical SMILES for 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane is CC.CC.CC(C)(C)Oc1ccc(Cc2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(C(C)(C)C)c(F)c4F)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane?
The InChIKey is BMIIZECNBUHKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F8O2.2C2H6/c1-32(2,3)22-27(38)23(34)20(24(35)28(22)39)21-25(36)29(40)31(30(41)26(21)37)42-18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)43-33(4,5)6;2*1-2/h7-14H,15H2,1-6H3;2*1-2H3.
What are the key properties of 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane?
1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane has a molecular weight of 668.71 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]phenoxy]phenyl]benzene;ethane is sourced from PubChem (CID 157393835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).