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

C49H27N5OS2 — CID 149218724

IUPAC2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4sc5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5c34)n2)cc1
InChIInChI=1S/C49H27N5OS2/c1-3-13-28(14-4-1)43-45-44(32-18-8-10-22-38(32)57-45)51-48(50-43)33-19-11-23-39-41(33)42-34(20-12-24-40(42)56-39)49-53-46(29-15-5-2-6-16-29)52-47(54-49)30-25-26-37-35(27-30)31-17-7-9-21-36(31)55-37/h1-27H
InChIKeyXIABGRXLLHSSSB-UHFFFAOYSA-N
MW765.92 g/mol
LogP13.63
Rot. Bonds5

About 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

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 (PubChem CID 149218724) has the molecular formula C49H27N5OS2 and a molecular weight of 765.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID149218724
Molecular FormulaC49H27N5OS2
Molecular Weight765.92 g/mol
Exact Mass765.17
IUPAC Name2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4sc5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5c34)n2)cc1
InChIInChI=1S/C49H27N5OS2/c1-3-13-28(14-4-1)43-45-44(32-18-8-10-22-38(32)57-45)51-48(50-43)33-19-11-23-39-41(33)42-34(20-12-24-40(42)56-39)49-53-46(29-15-5-2-6-16-29)52-47(54-49)30-25-26-37-35(27-30)31-17-7-9-21-36(31)55-37/h1-27H
InChIKeyXIABGRXLLHSSSB-UHFFFAOYSA-N
XLogP13.63
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.92
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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-[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
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
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-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978770
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-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-[6-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978767
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4sc5cccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)c5c34)n2)cc1.
What is the InChIKey of 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?
The InChIKey is XIABGRXLLHSSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5OS2/c1-3-13-28(14-4-1)43-45-44(32-18-8-10-22-38(32)57-45)51-48(50-43)33-19-11-23-39-41(33)42-34(20-12-24-40(42)56-39)49-53-46(29-15-5-2-6-16-29)52-47(54-49)30-25-26-37-35(27-30)31-17-7-9-21-36(31)55-37/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 765.92 g/mol, XLogP of 13.63, 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)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 149218724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).