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

C49H27N5O2S — CID 154978761

IUPAC2-[8-(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(-c3ccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c4c3)n2)cc1
InChIInChI=1S/C49H27N5O2S/c1-3-12-28(13-4-1)42-45-43(34-17-8-10-21-41(34)57-45)51-49(50-42)35-19-11-18-33-37-27-31(23-25-40(37)56-44(33)35)48-53-46(29-14-5-2-6-15-29)52-47(54-48)30-22-24-39-36(26-30)32-16-7-9-20-38(32)55-39/h1-27H
InChIKeyMALCJCCWARXSAU-UHFFFAOYSA-N
MW749.86 g/mol
LogP13.16
Rot. Bonds5

About 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

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 (PubChem CID 154978761) has the molecular formula C49H27N5O2S and a molecular weight of 749.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID154978761
Molecular FormulaC49H27N5O2S
Molecular Weight749.86 g/mol
Exact Mass749.19
IUPAC Name2-[8-(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(-c3ccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c4c3)n2)cc1
InChIInChI=1S/C49H27N5O2S/c1-3-12-28(13-4-1)42-45-43(34-17-8-10-21-41(34)57-45)51-49(50-42)35-19-11-18-33-37-27-31(23-25-40(37)56-44(33)35)48-53-46(29-14-5-2-6-15-29)52-47(54-48)30-22-24-39-36(26-30)32-16-7-9-20-38(32)55-39/h1-27H
InChIKeyMALCJCCWARXSAU-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-[8-(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

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Related Compounds

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-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 157361381
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
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-[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
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
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-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 155050043
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-[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-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3ccc4oc5c(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cccc5c4c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is MALCJCCWARXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N5O2S/c1-3-12-28(13-4-1)42-45-43(34-17-8-10-21-41(34)57-45)51-49(50-42)35-19-11-18-33-37-27-31(23-25-40(37)56-44(33)35)48-53-46(29-14-5-2-6-15-29)52-47(54-48)30-22-24-39-36(26-30)32-16-7-9-20-38(32)55-39/h1-27H.
What are the key properties of 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?
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 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-[8-(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 154978761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).