1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane

C331H294F60N8S14 — CID 160543792

IUPAC1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane
SMILESCc1cc(C)c(-c2cc(C)c(-c3cc(C(F)(F)F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)cc3)c(C)c2)c(C)c1
InChIInChI=1S/C26H21F6NS.C25H21F4NS.5C24H21F2NS.C23H21F7S.3C23H22F6S.C23H23F5S.C23H18F3NS.C22H19F7S/c1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25(27,28)29)24(33-12-34)21(11-19)26(30,31)32;1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25(27,28)29)24(30-12-31)21(26)11-19;5*1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25)24(27-12-28)21(26)11-19;1-12-6-13(2)21(14(3)7-12)17-8-15(4)22(16(5)9-17)18-10-19(24)23(20(25)11-18)31(26,27,28,29)30;3*1-13-8-14(2)23(15(3)9-13)19-10-16(4)22(17(5)11-19)18-6-7-21(20(24)12-18)30(25,26,27,28)29;1-14-10-15(2)23(16(3)11-14)20-12-17(4)22(18(5)13-20)19-6-8-21(9-7-19)29(24,25,26,27)28;1-12-5-13(2)22(18(24)6-12)16-7-14(3)21(15(4)8-16)17-9-19(25)23(27-11-28)20(26)10-17;1-12-7-13(2)22(19(24)8-12)17-9-14(3)21(15(4)10-17)16-5-6-20(18(23)11-16)30(25,26,27,28)29/h6-11H,1-5H3;6-11H,1-5H3;5*6-11H,1-5H3;6-11H,1-5H3;3*6-12H,1-5H3;6-13H,1-5H3;5-10H,1-4H3;5-11H,1-4H3
InChIKeyQXDMYICIBFWKQA-UHFFFAOYSA-N
MW5972.87 g/mol
LogP119.06
Rot. Bonds42

About 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane

1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane (PubChem CID 160543792) has the molecular formula C331H294F60N8S14 and a molecular weight of 5972.87 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane
PubChem CID160543792
Molecular FormulaC331H294F60N8S14
Molecular Weight5972.87 g/mol
Exact Mass5967.84
IUPAC Name1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane
SMILESCc1cc(C)c(-c2cc(C)c(-c3cc(C(F)(F)F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)cc3)c(C)c2)c(C)c1
InChIInChI=1S/C26H21F6NS.C25H21F4NS.5C24H21F2NS.C23H21F7S.3C23H22F6S.C23H23F5S.C23H18F3NS.C22H19F7S/c1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25(27,28)29)24(33-12-34)21(11-19)26(30,31)32;1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25(27,28)29)24(30-12-31)21(26)11-19;5*1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25)24(27-12-28)21(26)11-19;1-12-6-13(2)21(14(3)7-12)17-8-15(4)22(16(5)9-17)18-10-19(24)23(20(25)11-18)31(26,27,28,29)30;3*1-13-8-14(2)23(15(3)9-13)19-10-16(4)22(17(5)11-19)18-6-7-21(20(24)12-18)30(25,26,27,28)29;1-14-10-15(2)23(16(3)11-14)20-12-17(4)22(18(5)13-20)19-6-8-21(9-7-19)29(24,25,26,27)28;1-12-5-13(2)22(18(24)6-12)16-7-14(3)21(15(4)8-16)17-9-19(25)23(27-11-28)20(26)10-17;1-12-7-13(2)22(19(24)8-12)17-9-14(3)21(15(4)10-17)16-5-6-20(18(23)11-16)30(25,26,27,28)29/h6-11H,1-5H3;6-11H,1-5H3;5*6-11H,1-5H3;6-11H,1-5H3;3*6-12H,1-5H3;6-13H,1-5H3;5-10H,1-4H3;5-11H,1-4H3
InChIKeyQXDMYICIBFWKQA-UHFFFAOYSA-N
XLogP119.06
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms413
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005972.87
LogP ≤ 5119.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane?
The IUPAC name of 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane (CID 160543792) is 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane?
The canonical SMILES for 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane is Cc1cc(C)c(-c2cc(C)c(-c3cc(C(F)(F)F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2cc(C)c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2cc(C)c(-c3ccc(S(F)(F)(F)(F)F)cc3)c(C)c2)c(C)c1.
What is the InChIKey of 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane?
The InChIKey is QXDMYICIBFWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6NS.C25H21F4NS.5C24H21F2NS.C23H21F7S.3C23H22F6S.C23H23F5S.C23H18F3NS.C22H19F7S/c1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25(27,28)29)24(33-12-34)21(11-19)26(30,31)32;1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25(27,28)29)24(30-12-31)21(26)11-19;5*1-13-6-14(2)22(15(3)7-13)18-8-16(4)23(17(5)9-18)19-10-20(25)24(27-12-28)21(26)11-19;1-12-6-13(2)21(14(3)7-12)17-8-15(4)22(16(5)9-17)18-10-19(24)23(20(25)11-18)31(26,27,28,29)30;3*1-13-8-14(2)23(15(3)9-13)19-10-16(4)22(17(5)11-19)18-6-7-21(20(24)12-18)30(25,26,27,28)29;1-14-10-15(2)23(16(3)11-14)20-12-17(4)22(18(5)13-20)19-6-8-21(9-7-19)29(24,25,26,27)28;1-12-5-13(2)22(18(24)6-12)16-7-14(3)21(15(4)8-16)17-9-19(25)23(27-11-28)20(26)10-17;1-12-7-13(2)22(19(24)8-12)17-9-14(3)21(15(4)10-17)16-5-6-20(18(23)11-16)30(25,26,27,28)29/h6-11H,1-5H3;6-11H,1-5H3;5*6-11H,1-5H3;6-11H,1-5H3;3*6-12H,1-5H3;6-13H,1-5H3;5-10H,1-4H3;5-11H,1-4H3.
What are the key properties of 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane?
1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane has a molecular weight of 5972.87 g/mol, XLogP of 119.06, 42 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]-2-isothiocyanatobenzene;pentakis(2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane;tris([4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2-fluorophenyl]-pentafluoro-λ6-sulfane);[4-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]phenyl]-pentafluoro-λ6-sulfane;2-[3-fluoro-4-isothiocyanato-5-(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;2-[4-isothiocyanato-3,5-bis(trifluoromethyl)phenyl]-1,3-dimethyl-5-(2,4,6-trimethylphenyl)benzene;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylphenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 160543792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).