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2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C37H22FN5S — CID 147727859

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)c2sc3ccccc3c2n1
InChIInChI=1S/C37H22FN5S/c38-29-21-20-26(36-42-34(24-14-6-2-7-15-24)41-35(43-36)25-16-8-3-9-17-25)22-28(29)37-39-31(23-12-4-1-5-13-23)33-32(40-37)27-18-10-11-19-30(27)44-33/h1-22H
InChIKeyGXVMMHLQHGGAGZ-UHFFFAOYSA-N
MW587.68 g/mol
LogP9.50
Rot. Bonds5

About 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 147727859) has the molecular formula C37H22FN5S and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID147727859
Molecular FormulaC37H22FN5S
Molecular Weight587.68 g/mol
Exact Mass587.16
IUPAC Name2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)c2sc3ccccc3c2n1
InChIInChI=1S/C37H22FN5S/c38-29-21-20-26(36-42-34(24-14-6-2-7-15-24)41-35(43-36)25-16-8-3-9-17-25)22-28(29)37-39-31(23-12-4-1-5-13-23)33-32(40-37)27-18-10-11-19-30(27)44-33/h1-22H
InChIKeyGXVMMHLQHGGAGZ-UHFFFAOYSA-N
XLogP9.50
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 147727859) is 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is Fc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)c2sc3ccccc3c2n1.
What is the InChIKey of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GXVMMHLQHGGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22FN5S/c38-29-21-20-26(36-42-34(24-14-6-2-7-15-24)41-35(43-36)25-16-8-3-9-17-25)22-28(29)37-39-31(23-12-4-1-5-13-23)33-32(40-37)27-18-10-11-19-30(27)44-33/h1-22H.
What are the key properties of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 587.68 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorophenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 147727859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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