1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane

C317H252F60La14N8S14-14 — CID 158516629

IUPAC1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane
SMILESCc1cc(C)c(-c2c[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(-c2c[c-]c(-c3cc(F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)cc3)c(C)c2)c(C)c1.[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La]
InChIInChI=1S/C25H18F6NS.C24H18F4NS.5C23H18F2NS.C22H18F7S.3C22H19F6S.C22H20F5S.C22H15F3NS.C21H16F7S.14La/c1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24(26,27)28)23(32-12-33)21(11-18)25(29,30)31;1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24(26,27)28)23(29-12-30)21(25)11-18;5*1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24)23(26-12-27)21(25)11-18;1-12-7-14(3)21(15(4)8-12)16-5-6-18(13(2)9-16)17-10-19(23)22(20(24)11-17)30(25,26,27,28)29;3*1-13-9-15(3)22(16(4)10-13)18-5-7-19(14(2)11-18)17-6-8-21(20(23)12-17)29(24,25,26,27)28;1-14-11-16(3)22(17(4)12-14)19-7-10-21(15(2)13-19)18-5-8-20(9-6-18)28(23,24,25,26)27;1-12-6-14(3)21(18(23)7-12)15-4-5-17(13(2)8-15)16-9-19(24)22(26-11-27)20(25)10-16;1-12-8-14(3)21(19(23)9-12)16-4-6-17(13(2)10-16)15-5-7-20(18(22)11-15)29(24,25,26,27)28;;;;;;;;;;;;;;/h5,7-11H,1-4H3;5,7-11H,1-4H3;5*5,7-11H,1-4H3;5,7-11H,1-4H3;3*5-6,8-12H,1-4H3;5-9,11-13H,1-4H3;4,6-10H,1-3H3;4-5,7-11H,1-3H3;;;;;;;;;;;;;;/q14*-1;;;;;;;;;;;;;;
InChIKeyIMNHHRIHCGNWRW-UHFFFAOYSA-N
MW7707.06 g/mol
LogP111.94
Rot. Bonds42

About 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane

1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane (PubChem CID 158516629) has the molecular formula C317H252F60La14N8S14-14 and a molecular weight of 7707.06 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane
PubChem CID158516629
Molecular FormulaC317H252F60La14N8S14-14
Molecular Weight7707.06 g/mol
Exact Mass7702.21
IUPAC Name1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane
SMILESCc1cc(C)c(-c2c[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(-c2c[c-]c(-c3cc(F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)cc3)c(C)c2)c(C)c1.[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La]
InChIInChI=1S/C25H18F6NS.C24H18F4NS.5C23H18F2NS.C22H18F7S.3C22H19F6S.C22H20F5S.C22H15F3NS.C21H16F7S.14La/c1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24(26,27)28)23(32-12-33)21(11-18)25(29,30)31;1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24(26,27)28)23(29-12-30)21(25)11-18;5*1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24)23(26-12-27)21(25)11-18;1-12-7-14(3)21(15(4)8-12)16-5-6-18(13(2)9-16)17-10-19(23)22(20(24)11-17)30(25,26,27,28)29;3*1-13-9-15(3)22(16(4)10-13)18-5-7-19(14(2)11-18)17-6-8-21(20(23)12-17)29(24,25,26,27)28;1-14-11-16(3)22(17(4)12-14)19-7-10-21(15(2)13-19)18-5-8-20(9-6-18)28(23,24,25,26)27;1-12-6-14(3)21(18(23)7-12)15-4-5-17(13(2)8-15)16-9-19(24)22(26-11-27)20(25)10-16;1-12-8-14(3)21(19(23)9-12)16-4-6-17(13(2)10-16)15-5-7-20(18(22)11-15)29(24,25,26,27)28;;;;;;;;;;;;;;/h5,7-11H,1-4H3;5,7-11H,1-4H3;5*5,7-11H,1-4H3;5,7-11H,1-4H3;3*5-6,8-12H,1-4H3;5-9,11-13H,1-4H3;4,6-10H,1-3H3;4-5,7-11H,1-3H3;;;;;;;;;;;;;;/q14*-1;;;;;;;;;;;;;;
InChIKeyIMNHHRIHCGNWRW-UHFFFAOYSA-N
XLogP111.94
TPSA98.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms413
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5007707.06
LogP ≤ 5111.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]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-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane?
The IUPAC name of 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane (CID 158516629) is 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane.
What is the SMILES notation for 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane?
The canonical SMILES for 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane is Cc1cc(C)c(-c2c[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(-c2c[c-]c(-c3cc(F)c(N=C=S)c(C(F)(F)F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(N=C=S)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(F)c(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(C)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)c(F)c3)c(C)c2)c(F)c1.Cc1cc(C)c(-c2c[c-]c(-c3ccc(S(F)(F)(F)(F)F)cc3)c(C)c2)c(C)c1.[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].[La].
What is the InChIKey of 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane?
The InChIKey is IMNHHRIHCGNWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6NS.C24H18F4NS.5C23H18F2NS.C22H18F7S.3C22H19F6S.C22H20F5S.C22H15F3NS.C21H16F7S.14La/c1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24(26,27)28)23(32-12-33)21(11-18)25(29,30)31;1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24(26,27)28)23(29-12-30)21(25)11-18;5*1-13-7-15(3)22(16(4)8-13)17-5-6-19(14(2)9-17)18-10-20(24)23(26-12-27)21(25)11-18;1-12-7-14(3)21(15(4)8-12)16-5-6-18(13(2)9-16)17-10-19(23)22(20(24)11-17)30(25,26,27,28)29;3*1-13-9-15(3)22(16(4)10-13)18-5-7-19(14(2)11-18)17-6-8-21(20(23)12-17)29(24,25,26,27)28;1-14-11-16(3)22(17(4)12-14)19-7-10-21(15(2)13-19)18-5-8-20(9-6-18)28(23,24,25,26)27;1-12-6-14(3)21(18(23)7-12)15-4-5-17(13(2)8-15)16-9-19(24)22(26-11-27)20(25)10-16;1-12-8-14(3)21(19(23)9-12)16-4-6-17(13(2)10-16)15-5-7-20(18(22)11-15)29(24,25,26,27)28;;;;;;;;;;;;;;/h5,7-11H,1-4H3;5,7-11H,1-4H3;5*5,7-11H,1-4H3;5,7-11H,1-4H3;3*5-6,8-12H,1-4H3;5-9,11-13H,1-4H3;4,6-10H,1-3H3;4-5,7-11H,1-3H3;;;;;;;;;;;;;;/q14*-1;;;;;;;;;;;;;;.
What are the key properties of 1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane?
1,3-difluoro-5-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane has a molecular weight of 7707.06 g/mol, XLogP of 111.94, 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-methylbenzene-6-id-1-yl]-2-isothiocyanatobenzene;pentakis(1,3-difluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]benzene);[2,6-difluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-pentafluoro-λ6-sulfane;1-fluoro-2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-3-(trifluoromethyl)benzene;2-isothiocyanato-5-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-1,3-bis(trifluoromethyl)benzene;lanthanum;pentafluoro-[2-fluoro-4-[4-(2-fluoro-4,6-dimethylphenyl)-2-methylbenzene-6-id-1-yl]phenyl]-λ6-sulfane;tris(pentafluoro-[2-fluoro-4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane);pentafluoro-[4-[2-methyl-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]phenyl]-λ6-sulfane is sourced from PubChem (CID 158516629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).