1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol

C26H8F18O2 — CID 54536117

IUPAC1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol
SMILESOC(C1=C(F)C(F)C(F)C(F)=C1F)(c1ccc(F)c(F)c1F)C(O)(C1=C(F)C(F)C(F)C(F)=C1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H8F18O2/c27-4-2-1-3(8(28)9(4)29)25(45,5-10(30)16(36)22(42)17(37)11(5)31)26(46,6-12(32)18(38)23(43)19(39)13(6)33)7-14(34)20(40)24(44)21(41)15(7)35/h1-2,16,18,22-23,45-46H
InChIKeyYZWXCTOKYYUHGW-UHFFFAOYSA-N
MW694.31 g/mol
LogP8.00
Rot. Bonds5

About 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol

1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol (PubChem CID 54536117) has the molecular formula C26H8F18O2 and a molecular weight of 694.31 g/mol. Its IUPAC name is 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol
PubChem CID54536117
Molecular FormulaC26H8F18O2
Molecular Weight694.31 g/mol
Exact Mass694.02
IUPAC Name1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol
SMILESOC(C1=C(F)C(F)C(F)C(F)=C1F)(c1ccc(F)c(F)c1F)C(O)(C1=C(F)C(F)C(F)C(F)=C1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H8F18O2/c27-4-2-1-3(8(28)9(4)29)25(45,5-10(30)16(36)22(42)17(37)11(5)31)26(46,6-12(32)18(38)23(43)19(39)13(6)33)7-14(34)20(40)24(44)21(41)15(7)35/h1-2,16,18,22-23,45-46H
InChIKeyYZWXCTOKYYUHGW-UHFFFAOYSA-N
XLogP8.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.31
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol?
The IUPAC name of 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol (CID 54536117) is 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol.
What is the SMILES notation for 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol?
The canonical SMILES for 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol is OC(C1=C(F)C(F)C(F)C(F)=C1F)(c1ccc(F)c(F)c1F)C(O)(C1=C(F)C(F)C(F)C(F)=C1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol?
The InChIKey is YZWXCTOKYYUHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H8F18O2/c27-4-2-1-3(8(28)9(4)29)25(45,5-10(30)16(36)22(42)17(37)11(5)31)26(46,6-12(32)18(38)23(43)19(39)13(6)33)7-14(34)20(40)24(44)21(41)15(7)35/h1-2,16,18,22-23,45-46H.
What are the key properties of 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol?
1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol has a molecular weight of 694.31 g/mol, XLogP of 8.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,3,4,5,6-pentafluorocyclohexa-1,5-dien-1-yl)-1-(2,3,4,5,6-pentafluorophenyl)-2-(2,3,4-trifluorophenyl)ethane-1,2-diol is sourced from PubChem (CID 54536117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).