(1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene

C28H20F6 — CID 170397624

IUPAC(1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc(/C4=C/C=C\C=C/CC4)cc3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H20F6/c29-27(30,31)25-16-24(17-26(18-25)28(32,33)34)23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-2-1-3-5-7-19/h1-4,6,8-18H,5,7H2/b3-1-,4-2-,19-6+
InChIKeyDSICNSVKOFIZKH-OBLIZPBNSA-N
MW470.46 g/mol
LogP9.35
Rot. Bonds3

About (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene

(1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene (PubChem CID 170397624) has the molecular formula C28H20F6 and a molecular weight of 470.46 g/mol. Its IUPAC name is (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene
PubChem CID170397624
Molecular FormulaC28H20F6
Molecular Weight470.46 g/mol
Exact Mass470.15
IUPAC Name(1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc(/C4=C/C=C\C=C/CC4)cc3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H20F6/c29-27(30,31)25-16-24(17-26(18-25)28(32,33)34)23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-2-1-3-5-7-19/h1-4,6,8-18H,5,7H2/b3-1-,4-2-,19-6+
InChIKeyDSICNSVKOFIZKH-OBLIZPBNSA-N
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene?
The IUPAC name of (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene (CID 170397624) is (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene.
What is the SMILES notation for (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene?
The canonical SMILES for (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene is FC(F)(F)c1cc(-c2ccc(-c3ccc(/C4=C/C=C\C=C/CC4)cc3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene?
The InChIKey is DSICNSVKOFIZKH-OBLIZPBNSA-N. The full InChI is InChI=1S/C28H20F6/c29-27(30,31)25-16-24(17-26(18-25)28(32,33)34)23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-2-1-3-5-7-19/h1-4,6,8-18H,5,7H2/b3-1-,4-2-,19-6+.
What are the key properties of (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene?
(1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene has a molecular weight of 470.46 g/mol, XLogP of 9.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z)-1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]cycloocta-1,3,5-triene is sourced from PubChem (CID 170397624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).