2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C49H29N5OS — CID 154978300

IUPAC2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5ccc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)cc5)ccc34)n2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-13-31(14-5-1)42-44-43(38-19-10-11-22-40(38)55-44)51-46(50-42)34-25-23-30(24-26-34)35-27-28-36-37-20-12-21-39(45(37)56-41(36)29-35)49-53-47(32-15-6-2-7-16-32)52-48(54-49)33-17-8-3-9-18-33/h1-29H
InChIKeyOWGRFLQWUWDTHR-UHFFFAOYSA-N
MW735.87 g/mol
LogP12.93
Rot. Bonds6

About 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 154978300) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID154978300
Molecular FormulaC49H29N5OS
Molecular Weight735.87 g/mol
Exact Mass735.21
IUPAC Name2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5ccc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)cc5)ccc34)n2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-13-31(14-5-1)42-44-43(38-19-10-11-22-40(38)55-44)51-46(50-42)34-25-23-30(24-26-34)35-27-28-36-37-20-12-21-39(45(37)56-41(36)29-35)49-53-47(32-15-6-2-7-16-32)52-48(54-49)33-17-8-3-9-18-33/h1-29H
InChIKeyOWGRFLQWUWDTHR-UHFFFAOYSA-N
XLogP12.93
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.87
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-phenyl-4-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978686
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159196754
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
4-phenyl-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978793
4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309403
2,4-diphenyl-6-[7-[1-(3-phenylphenyl)dibenzofuran-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 170201845
2-phenyl-4-(9-phenyldibenzofuran-4-yl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096844
5-[3-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163488407
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 153196260
4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309597
2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485320
4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176853530

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 154978300) is 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5ccc(-c6nc(-c7ccccc7)c7oc8ccccc8c7n6)cc5)ccc34)n2)cc1.
What is the InChIKey of 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OWGRFLQWUWDTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-4-13-31(14-5-1)42-44-43(38-19-10-11-22-40(38)55-44)51-46(50-42)34-25-23-30(24-26-34)35-27-28-36-37-20-12-21-39(45(37)56-41(36)29-35)49-53-47(32-15-6-2-7-16-32)52-48(54-49)33-17-8-3-9-18-33/h1-29H.
What are the key properties of 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 735.87 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 154978300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).