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

C49H31N5OS — CID 160912157

IUPAC2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2=NC(c3cccc(-c4cccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c45)c3)Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C49H31N5OS/c1-4-14-30(15-5-1)43-45-44(38-22-10-11-25-41(38)56-45)51-48(50-43)34-21-12-20-33(28-34)36-23-13-24-39-42(36)37-27-26-35(29-40(37)55-39)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32/h1-29,48,51H
InChIKeySQXVLPHLNKBQDS-UHFFFAOYSA-N
MW737.89 g/mol
LogP12.62
Rot. Bonds6

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

2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 160912157) has the molecular formula C49H31N5OS and a molecular weight of 737.89 g/mol. Its IUPAC name is 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID160912157
Molecular FormulaC49H31N5OS
Molecular Weight737.89 g/mol
Exact Mass737.22
IUPAC Name2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2=NC(c3cccc(-c4cccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c45)c3)Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C49H31N5OS/c1-4-14-30(15-5-1)43-45-44(38-22-10-11-25-41(38)56-45)51-48(50-43)34-21-12-20-33(28-34)36-23-13-24-39-42(36)37-27-26-35(29-40(37)55-39)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32/h1-29,48,51H
InChIKeySQXVLPHLNKBQDS-UHFFFAOYSA-N
XLogP12.62
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.89
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-naphthalen-2-yl-2-[7-naphthalen-2-yl-3-(4-phenylphenyl)dibenzofuran-1-yl]-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 170092709
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677
2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(3-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 170092163
2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170191917
2-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
2-(7-dibenzofuran-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741824
2-[9-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 176773463
2-dibenzofuran-3-yl-4-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 170192548
2-dibenzothiophen-3-yl-4-[4-(7-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166742671
2-(3-dibenzofuran-1-ylphenyl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 166743455
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798189
2-phenyl-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797315

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 160912157) is 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(C2=NC(c3cccc(-c4cccc5oc6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)ccc6c45)c3)Nc3c2sc2ccccc32)cc1.
What is the InChIKey of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SQXVLPHLNKBQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5OS/c1-4-14-30(15-5-1)43-45-44(38-22-10-11-25-41(38)56-45)51-48(50-43)34-21-12-20-33(28-34)36-23-13-24-39-42(36)37-27-26-35(29-40(37)55-39)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32/h1-29,48,51H.
What are the key properties of 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 737.89 g/mol, XLogP of 12.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-4-phenyl-1,2-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 160912157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).