2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

C43H24FN5S2 — CID 155049863

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24FN5S2/c44-29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)51-39)46-42(45-37)28-20-23-34-32(24-28)36-31(15-9-17-35(36)50-34)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H
InChIKeyRCMZNCDMEHQZGH-UHFFFAOYSA-N
MW693.83 g/mol
LogP11.87
Rot. Bonds5

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155049863) has the molecular formula C43H24FN5S2 and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155049863
Molecular FormulaC43H24FN5S2
Molecular Weight693.83 g/mol
Exact Mass693.15
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESFc1ccc(-c2nc(-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C43H24FN5S2/c44-29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)51-39)46-42(45-37)28-20-23-34-32(24-28)36-31(15-9-17-35(36)50-34)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H
InChIKeyRCMZNCDMEHQZGH-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155049863) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is Fc1ccc(-c2nc(-c3ccc4sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RCMZNCDMEHQZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24FN5S2/c44-29-21-18-25(19-22-29)37-39-38(30-14-7-8-16-33(30)51-39)46-42(45-37)28-20-23-34-32(24-28)36-31(15-9-17-35(36)50-34)43-48-40(26-10-3-1-4-11-26)47-41(49-43)27-12-5-2-6-13-27/h1-24H.
What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155049863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).