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

C37H21N5OS — CID 118245376

IUPAC6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-c5cccc6c5sc5cncnc56)ccc34)n2)cc1
InChIInChI=1S/C37H21N5OS/c1-3-8-22(9-4-1)35-40-36(23-10-5-2-6-11-23)42-37(41-35)25-15-17-28-27-16-14-24(18-30(27)43-31(28)19-25)26-12-7-13-29-33-32(44-34(26)29)20-38-21-39-33/h1-21H
InChIKeyGXVJVJJCLHPCLZ-UHFFFAOYSA-N
MW583.68 g/mol
LogP9.60
Rot. Bonds4

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

6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245376) has the molecular formula C37H21N5OS and a molecular weight of 583.68 g/mol. Its IUPAC name is 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245376
Molecular FormulaC37H21N5OS
Molecular Weight583.68 g/mol
Exact Mass583.15
IUPAC Name6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-c5cccc6c5sc5cncnc56)ccc34)n2)cc1
InChIInChI=1S/C37H21N5OS/c1-3-8-22(9-4-1)35-40-36(23-10-5-2-6-11-23)42-37(41-35)25-15-17-28-27-16-14-24(18-30(27)43-31(28)19-25)26-12-7-13-29-33-32(44-34(26)29)20-38-21-39-33/h1-21H
InChIKeyGXVJVJJCLHPCLZ-UHFFFAOYSA-N
XLogP9.60
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118245376) is 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-c5cccc6c5sc5cncnc56)ccc34)n2)cc1.
What is the InChIKey of 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GXVJVJJCLHPCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5OS/c1-3-8-22(9-4-1)35-40-36(23-10-5-2-6-11-23)42-37(41-35)25-15-17-28-27-16-14-24(18-30(27)43-31(28)19-25)26-12-7-13-29-33-32(44-34(26)29)20-38-21-39-33/h1-21H.
What are the key properties of 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 583.68 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).