7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole

C40H12F10S4 — CID 170275021

About 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole

7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole (PubChem CID 170275021) has the molecular formula C40H12F10S4 and a molecular weight of 810.78 g/mol. Its IUPAC name is 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole.

Molecular Properties

• Compound Name: 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
• PubChem CID: 170275021
• Molecular Formula: C40H12F10S4
• Molecular Weight: 810.78 g/mol
• Exact Mass: 809.97
• IUPAC Name: 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
• SMILES: Fc1cc2cc3cc4sc(-c5c(F)c(F)c(-c6c(F)c(F)c(-c7cc8cc9cc%10sc(F)cc%10cc9cc8s7)c(F)c6F)c(F)c5F)cc4cc3cc2s1
• InChI: InChI=1S/C40H12F10S4/c41-27-11-19-3-15-5-21-17(1-13(15)7-23(19)53-27)9-25(51-21)29-33(43)37(47)31(38(48)34(29)44)32-39(49)35(45)30(36(46)40(32)50)26-10-18-2-14-8-24-20(12-28(42)54-24)4-16(14)6-22(18)52-26/h1-12H
• InChIKey: VEFZFACYNISQQU-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.78
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole?

The IUPAC name of 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole (CID 170275021) is 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole.

What is the SMILES notation for 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole?

The canonical SMILES for 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole is Fc1cc2cc3cc4sc(-c5c(F)c(F)c(-c6c(F)c(F)c(-c7cc8cc9cc%10sc(F)cc%10cc9cc8s7)c(F)c6F)c(F)c5F)cc4cc3cc2s1.

What is the InChIKey of 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole?

The InChIKey is VEFZFACYNISQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H12F10S4/c41-27-11-19-3-15-5-21-17(1-13(15)7-23(19)53-27)9-25(51-21)29-33(43)37(47)31(38(48)34(29)44)32-39(49)35(45)30(36(46)40(32)50)26-10-18-2-14-8-24-20(12-28(42)54-24)4-16(14)6-22(18)52-26/h1-12H.

What are the key properties of 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole?

7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole has a molecular weight of 810.78 g/mol, XLogP of 15.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(7-fluoro-[1]benzothiolo[6,5-f][1]benzothiol-2-yl)phenyl]phenyl]-[1]benzothiolo[6,5-f][1]benzothiole is sourced from PubChem (CID 170275021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).