2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene

C76H22F40O4S3 — CID 91137682

IUPAC2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccc(C(F)(F)F)cc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3-c3ccc(C(F)(F)F)cc3)c(F)c2F)c(F)c1F.Oc1cc(-c2ccc(C(F)(F)F)cc2)c(O)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C44H10F24O2S2.C20H12F6O2.C12F10S/c45-19-21(47)29(55)39(30(56)22(19)48)71-41-33(59)25(51)37(26(52)34(41)60)69-17-10-16(12-3-7-14(8-4-12)44(66,67)68)18(9-15(17)11-1-5-13(6-2-11)43(63,64)65)70-38-27(53)35(61)42(36(62)28(38)54)72-40-31(57)23(49)20(46)24(50)32(40)58;21-19(22,23)13-5-1-11(2-6-13)15-9-18(28)16(10-17(15)27)12-3-7-14(8-4-12)20(24,25)26;13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22/h1-10H;1-10,27-28H;
InChIKeyJTQDHZRAJUHHDS-UHFFFAOYSA-N
MW1855.13 g/mol
LogP29.15
Rot. Bonds14

About 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene

2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene (PubChem CID 91137682) has the molecular formula C76H22F40O4S3 and a molecular weight of 1855.13 g/mol. Its IUPAC name is 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene
PubChem CID91137682
Molecular FormulaC76H22F40O4S3
Molecular Weight1855.13 g/mol
Exact Mass1854.00
IUPAC Name2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccc(C(F)(F)F)cc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3-c3ccc(C(F)(F)F)cc3)c(F)c2F)c(F)c1F.Oc1cc(-c2ccc(C(F)(F)F)cc2)c(O)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C44H10F24O2S2.C20H12F6O2.C12F10S/c45-19-21(47)29(55)39(30(56)22(19)48)71-41-33(59)25(51)37(26(52)34(41)60)69-17-10-16(12-3-7-14(8-4-12)44(66,67)68)18(9-15(17)11-1-5-13(6-2-11)43(63,64)65)70-38-27(53)35(61)42(36(62)28(38)54)72-40-31(57)23(49)20(46)24(50)32(40)58;21-19(22,23)13-5-1-11(2-6-13)15-9-18(28)16(10-17(15)27)12-3-7-14(8-4-12)20(24,25)26;13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22/h1-10H;1-10,27-28H;
InChIKeyJTQDHZRAJUHHDS-UHFFFAOYSA-N
XLogP29.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001855.13
LogP ≤ 529.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene with MolForge

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Related Compounds

4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 20651921
Bis[4-(4-(3-trifluoromethylphenoxy) phenoxy)phenyl] sulfone
CID 53800185
1-(3-Ethenylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
CID 57912302
1-(3-Ethynylphenoxy)-4-[4-[4-[4-[4-(3-ethynylphenoxy)-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorophenoxy]-2,5-diphenylphenoxy]-2,3,5,6-tetrafluorophenyl]sulfanyl-2,3,5,6-tetrafluorobenzene
CID 58692148
4-[4-[4-[4-[2,3,5,6-Tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenol
CID 58835464
2-[(4-Ethylsulfanyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 59327900
2-Butylsulfanyl-5-[[2,6-difluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329474
2-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59329809
1-[4-[(4-Ethylsulfanyl-3-fluorophenoxy)-difluoromethyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329859
1-[2,5-Diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)sulfanylbenzene
CID 59341620
1-[2,5-Diphenyl-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene
CID 59341623
1-[2,5-Bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene
CID 59341624

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene?
The IUPAC name of 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene (CID 91137682) is 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene.
What is the SMILES notation for 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene?
The canonical SMILES for 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene is Fc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.Fc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4ccc(C(F)(F)F)cc4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3-c3ccc(C(F)(F)F)cc3)c(F)c2F)c(F)c1F.Oc1cc(-c2ccc(C(F)(F)F)cc2)c(O)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene?
The InChIKey is JTQDHZRAJUHHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H10F24O2S2.C20H12F6O2.C12F10S/c45-19-21(47)29(55)39(30(56)22(19)48)71-41-33(59)25(51)37(26(52)34(41)60)69-17-10-16(12-3-7-14(8-4-12)44(66,67)68)18(9-15(17)11-1-5-13(6-2-11)43(63,64)65)70-38-27(53)35(61)42(36(62)28(38)54)72-40-31(57)23(49)20(46)24(50)32(40)58;21-19(22,23)13-5-1-11(2-6-13)15-9-18(28)16(10-17(15)27)12-3-7-14(8-4-12)20(24,25)26;13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22/h1-10H;1-10,27-28H;.
What are the key properties of 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene?
2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene has a molecular weight of 1855.13 g/mol, XLogP of 29.15, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(trifluoromethyl)phenyl]benzene-1,4-diol;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene;1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]-2,5-bis[4-(trifluoromethyl)phenyl]phenoxy]phenyl]sulfanylbenzene is sourced from PubChem (CID 91137682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).