2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

C43H24FN5S2 — CID 155050576

IUPAC2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24FN5S2/c44-29-21-18-25(19-22-29)36-39-37(32-14-7-8-17-34(32)50-39)46-43(45-36)33-16-9-15-31-30-23-20-28(24-35(30)51-38(31)33)42-48-40(26-10-3-1-4-11-26)47-41(49-42)27-12-5-2-6-13-27/h1-24H
InChIKeyXTZIWSFSUFGLQJ-UHFFFAOYSA-N
MW693.83 g/mol
LogP11.87
Rot. Bonds5

About 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050576) has the molecular formula C43H24FN5S2 and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155050576
Molecular FormulaC43H24FN5S2
Molecular Weight693.83 g/mol
Exact Mass693.15
IUPAC Name2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24FN5S2/c44-29-21-18-25(19-22-29)36-39-37(32-14-7-8-17-34(32)50-39)46-43(45-36)33-16-9-15-31-30-23-20-28(24-35(30)51-38(31)33)42-48-40(26-10-3-1-4-11-26)47-41(49-42)27-12-5-2-6-13-27/h1-24H
InChIKeyXTZIWSFSUFGLQJ-UHFFFAOYSA-N
XLogP11.87
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155050576) is 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is Fc1ccc(-c2nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XTZIWSFSUFGLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24FN5S2/c44-29-21-18-25(19-22-29)36-39-37(32-14-7-8-17-34(32)50-39)46-43(45-36)33-16-9-15-31-30-23-20-28(24-35(30)51-38(31)33)42-48-40(26-10-3-1-4-11-26)47-41(49-42)27-12-5-2-6-13-27/h1-24H.
What are the key properties of 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 693.83 g/mol, XLogP of 11.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).