6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C46H28F2N4OS2 — CID 168736767

About 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine

6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 168736767) has the molecular formula C46H28F2N4OS2 and a molecular weight of 754.89 g/mol. Its IUPAC name is 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 168736767
• Molecular Formula: C46H28F2N4OS2
• Molecular Weight: 754.89 g/mol
• Exact Mass: 754.17
• IUPAC Name: 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: Cc1cc(Oc2cc(C)cc(-c3ncnc4c3sc3c(F)c(-c5ccccc5)ccc34)c2)cc(-c2ncnc3c2sc2c(F)c(-c4ccccc4)ccc23)c1
• InChI: InChI=1S/C46H28F2N4OS2/c1-25-17-29(39-45-41(51-23-49-39)35-15-13-33(37(47)43(35)54-45)27-9-5-3-6-10-27)21-31(19-25)53-32-20-26(2)18-30(22-32)40-46-42(52-24-50-40)36-16-14-34(38(48)44(36)55-46)28-11-7-4-8-12-28/h3-24H,1-2H3
• InChIKey: XGOAPYMYWRLMQR-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 60.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.89
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 168736767) is 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Cc1cc(Oc2cc(C)cc(-c3ncnc4c3sc3c(F)c(-c5ccccc5)ccc34)c2)cc(-c2ncnc3c2sc2c(F)c(-c4ccccc4)ccc23)c1.

What is the InChIKey of 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is XGOAPYMYWRLMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28F2N4OS2/c1-25-17-29(39-45-41(51-23-49-39)35-15-13-33(37(47)43(35)54-45)27-9-5-3-6-10-27)21-31(19-25)53-32-20-26(2)18-30(22-32)40-46-42(52-24-50-40)36-16-14-34(38(48)44(36)55-46)28-11-7-4-8-12-28/h3-24H,1-2H3.

What are the key properties of 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 754.89 g/mol, XLogP of 13.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[3-[3-(6-fluoro-7-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methylphenoxy]-5-methylphenyl]-7-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 168736767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).