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

C46H22F4S4 — CID 170275022

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

7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole (PubChem CID 170275022) has the molecular formula C46H22F4S4 and a molecular weight of 778.94 g/mol. Its IUPAC name is 7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole.

Molecular Properties

• Compound Name: 7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole
• PubChem CID: 170275022
• Molecular Formula: C46H22F4S4
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.05
• IUPAC Name: 7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole
• SMILES: Fc1c(F)c(-c2cc3cc4cc5cc(-c6ccccc6)sc5cc4cc3s2)c(F)c(F)c1-c1cc2cc3cc4cc(-c5ccccc5)sc4cc3cc2s1
• InChI: InChI=1S/C46H22F4S4/c47-43-41(39-21-31-13-25-11-29-19-33(23-7-3-1-4-8-23)51-35(29)15-27(25)17-37(31)53-39)44(48)46(50)42(45(43)49)40-22-32-14-26-12-30-20-34(24-9-5-2-6-10-24)52-36(30)16-28(26)18-38(32)54-40/h1-22H
• InChIKey: NOJPYUXCBZKWHF-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	16.08
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-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole?

The IUPAC name of 7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole (CID 170275022) is 7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole.

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

The canonical SMILES for 7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole is Fc1c(F)c(-c2cc3cc4cc5cc(-c6ccccc6)sc5cc4cc3s2)c(F)c(F)c1-c1cc2cc3cc4cc(-c5ccccc5)sc4cc3cc2s1.

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

The InChIKey is NOJPYUXCBZKWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22F4S4/c47-43-41(39-21-31-13-25-11-29-19-33(23-7-3-1-4-8-23)51-35(29)15-27(25)17-37(31)53-39)44(48)46(50)42(45(43)49)40-22-32-14-26-12-30-20-34(24-9-5-2-6-10-24)52-36(30)16-28(26)18-38(32)54-40/h1-22H.

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

7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole has a molecular weight of 778.94 g/mol, XLogP of 16.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-2-[2,3,5,6-tetrafluoro-4-(7-phenyl-[1]benzothiolo[5,6-f][1]benzothiol-2-yl)phenyl]-[1]benzothiolo[5,6-f][1]benzothiole is sourced from PubChem (CID 170275022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).