1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane

C126H101F22N7S8 — CID 159503678

About 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane

1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane (PubChem CID 159503678) has the molecular formula C126H101F22N7S8 and a molecular weight of 2387.73 g/mol. Its IUPAC name is 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

• Compound Name: 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane
• PubChem CID: 159503678
• Molecular Formula: C126H101F22N7S8
• Molecular Weight: 2387.73 g/mol
• Exact Mass: 2385.55
• IUPAC Name: 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane
• SMILES: Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(F)c1.Cc1cc(C)c(-c2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)c(C)c1
• InChI: InChI=1S/6C16H13F2NS.C15H13F7S.C15H10F3NS/c6*1-9-4-10(2)15(11(3)5-9)12-6-13(17)16(19-8-20)14(18)7-12;1-8-4-9(2)14(10(3)5-8)11-6-12(16)15(13(17)7-11)23(18,19,20,21)22;1-8-3-9(2)14(11(16)4-8)10-5-12(17)15(19-7-20)13(18)6-10/h6*4-7H,1-3H3;4-7H,1-3H3;3-6H,1-2H3
• InChIKey: LZSBILBMZGEXNN-UHFFFAOYSA-N
• XLogP: 44.08
• TPSA: 86.52 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2387.73
LogP ≤ 5	44.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane?

The IUPAC name of 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane (CID 159503678) is 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane.

What is the SMILES notation for 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane?

The canonical SMILES for 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane is Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(C)c1.Cc1cc(C)c(-c2cc(F)c(N=C=S)c(F)c2)c(F)c1.Cc1cc(C)c(-c2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)c(C)c1.

What is the InChIKey of 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane?

The InChIKey is LZSBILBMZGEXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/6C16H13F2NS.C15H13F7S.C15H10F3NS/c6*1-9-4-10(2)15(11(3)5-9)12-6-13(17)16(19-8-20)14(18)7-12;1-8-4-9(2)14(10(3)5-8)11-6-12(16)15(13(17)7-11)23(18,19,20,21)22;1-8-3-9(2)14(11(16)4-8)10-5-12(17)15(19-7-20)13(18)6-10/h6*4-7H,1-3H3;4-7H,1-3H3;3-6H,1-2H3.

What are the key properties of 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane?

1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane has a molecular weight of 2387.73 g/mol, XLogP of 44.08, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-(2-fluoro-4,6-dimethylphenyl)-2-isothiocyanatobenzene;hexakis(1,3-difluoro-2-isothiocyanato-5-(2,4,6-trimethylphenyl)benzene);[2,6-difluoro-4-(2,4,6-trimethylphenyl)phenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 159503678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).