2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C49H27N5O2S — CID 152811481

IUPAC2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c34)n2)cc1
InChIInChI=1S/C49H27N5O2S/c1-3-13-28(14-4-1)42-45-43(32-18-8-10-24-40(32)57-45)51-49(50-42)35-21-11-19-33-41-34(20-12-23-39(41)56-44(33)35)48-53-46(29-15-5-2-6-16-29)52-47(54-48)30-25-26-38-36(27-30)31-17-7-9-22-37(31)55-38/h1-27H
InChIKeySRGHLWKWXOTWFE-UHFFFAOYSA-N
MW749.86 g/mol
LogP13.16
Rot. Bonds5

About 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 152811481) has the molecular formula C49H27N5O2S and a molecular weight of 749.86 g/mol. Its IUPAC name is 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID152811481
Molecular FormulaC49H27N5O2S
Molecular Weight749.86 g/mol
Exact Mass749.19
IUPAC Name2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c34)n2)cc1
InChIInChI=1S/C49H27N5O2S/c1-3-13-28(14-4-1)42-45-43(32-18-8-10-24-40(32)57-45)51-49(50-42)35-21-11-19-33-41-34(20-12-23-39(41)56-44(33)35)48-53-46(29-15-5-2-6-16-29)52-47(54-48)30-25-26-38-36(27-30)31-17-7-9-22-37(31)55-38/h1-27H
InChIKeySRGHLWKWXOTWFE-UHFFFAOYSA-N
XLogP13.16
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.86
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[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

Related Compounds

2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
2-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978282
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149218724
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519706
2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978236
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 160535133
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142519420
2-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 157361381
4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152851071
4-dibenzofuran-2-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519709
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 152811481) is 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c34)n2)cc1.
What is the InChIKey of 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SRGHLWKWXOTWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5O2S/c1-3-13-28(14-4-1)42-45-43(32-18-8-10-24-40(32)57-45)51-49(50-42)35-21-11-19-33-41-34(20-12-23-39(41)56-44(33)35)48-53-46(29-15-5-2-6-16-29)52-47(54-48)30-25-26-38-36(27-30)31-17-7-9-22-37(31)55-38/h1-27H.
What are the key properties of 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 749.86 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 152811481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).