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

C37H21N5OS — CID 118245273

IUPAC4-[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(-c5ncnc6c5sc5ccccc56)ccc34)n2)cc1
InChIInChI=1S/C37H21N5OS/c1-3-9-22(10-4-1)35-40-36(23-11-5-2-6-12-23)42-37(41-35)25-16-18-27-26-17-15-24(19-29(26)43-30(27)20-25)32-34-33(39-21-38-32)28-13-7-8-14-31(28)44-34/h1-21H
InChIKeyGCJDAIOHBQTXFR-UHFFFAOYSA-N
MW583.68 g/mol
LogP9.60
Rot. Bonds4

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

4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245273) has the molecular formula C37H21N5OS and a molecular weight of 583.68 g/mol. Its IUPAC name is 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245273
Molecular FormulaC37H21N5OS
Molecular Weight583.68 g/mol
Exact Mass583.15
IUPAC Name4-[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(-c5ncnc6c5sc5ccccc56)ccc34)n2)cc1
InChIInChI=1S/C37H21N5OS/c1-3-9-22(10-4-1)35-40-36(23-11-5-2-6-12-23)42-37(41-35)25-16-18-27-26-17-15-24(19-29(26)43-30(27)20-25)32-34-33(39-21-38-32)28-13-7-8-14-31(28)44-34/h1-21H
InChIKeyGCJDAIOHBQTXFR-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118245273) is 4-[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 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[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(-c5ncnc6c5sc5ccccc56)ccc34)n2)cc1.
What is the InChIKey of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GCJDAIOHBQTXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5OS/c1-3-9-22(10-4-1)35-40-36(23-11-5-2-6-12-23)42-37(41-35)25-16-18-27-26-17-15-24(19-29(26)43-30(27)20-25)32-34-33(39-21-38-32)28-13-7-8-14-31(28)44-34/h1-21H.
What are the key properties of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-[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 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).