1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene

C54H24F18O6 — CID 101357600

IUPAC1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
SMILESFC(F)=C(F)Oc1ccc(-c2c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c2-c2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C54H24F18O6/c55-43(56)49(67)73-31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)74-50(68)44(57)58)40(28-7-19-34(20-8-28)76-52(70)46(61)62)42(30-11-23-36(24-12-30)78-54(72)48(65)66)41(29-9-21-35(22-10-29)77-53(71)47(63)64)39(37)27-5-17-33(18-6-27)75-51(69)45(59)60/h1-24H
InChIKeyFVJPQCRRCCYOOZ-UHFFFAOYSA-N
MW1110.74 g/mol
LogP20.17
Rot. Bonds18

About 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene

1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene (PubChem CID 101357600) has the molecular formula C54H24F18O6 and a molecular weight of 1110.74 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
PubChem CID101357600
Molecular FormulaC54H24F18O6
Molecular Weight1110.74 g/mol
Exact Mass1110.13
IUPAC Name1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene
SMILESFC(F)=C(F)Oc1ccc(-c2c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c2-c2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C54H24F18O6/c55-43(56)49(67)73-31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)74-50(68)44(57)58)40(28-7-19-34(20-8-28)76-52(70)46(61)62)42(30-11-23-36(24-12-30)78-54(72)48(65)66)41(29-9-21-35(22-10-29)77-53(71)47(63)64)39(37)27-5-17-33(18-6-27)75-51(69)45(59)60/h1-24H
InChIKeyFVJPQCRRCCYOOZ-UHFFFAOYSA-N
XLogP20.17
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.74
LogP ≤ 520.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene (CID 101357600) is 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene is FC(F)=C(F)Oc1ccc(-c2c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c(-c3ccc(OC(F)=C(F)F)cc3)c2-c2ccc(OC(F)=C(F)F)cc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
The InChIKey is FVJPQCRRCCYOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H24F18O6/c55-43(56)49(67)73-31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)74-50(68)44(57)58)40(28-7-19-34(20-8-28)76-52(70)46(61)62)42(30-11-23-36(24-12-30)78-54(72)48(65)66)41(29-9-21-35(22-10-29)77-53(71)47(63)64)39(37)27-5-17-33(18-6-27)75-51(69)45(59)60/h1-24H.
What are the key properties of 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene?
1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene has a molecular weight of 1110.74 g/mol, XLogP of 20.17, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis[4-(1,2,2-trifluoroethenoxy)phenyl]benzene is sourced from PubChem (CID 101357600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).