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

C49H29N5OS — CID 155050032

IUPAC2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)ccc5c34)n2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)43-45-44(37-22-10-11-25-41(37)56-45)51-48(50-43)35-21-12-20-33(28-35)34-26-27-36-40(29-34)55-39-24-13-23-38(42(36)39)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32/h1-29H
InChIKeyBAMNEENIYVLFIV-UHFFFAOYSA-N
MW735.87 g/mol
LogP12.93
Rot. Bonds6

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

2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155050032) has the molecular formula C49H29N5OS and a molecular weight of 735.87 g/mol. Its IUPAC name is 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155050032
Molecular FormulaC49H29N5OS
Molecular Weight735.87 g/mol
Exact Mass735.21
IUPAC Name2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)ccc5c34)n2)cc1
InChIInChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)43-45-44(37-22-10-11-25-41(37)56-45)51-48(50-43)35-21-12-20-33(28-35)34-26-27-36-40(29-34)55-39-24-13-23-38(42(36)39)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32/h1-29H
InChIKeyBAMNEENIYVLFIV-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-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

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-[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
4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152847637
4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091347
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
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
2-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978542
7-dibenzofuran-1-yl-4-dibenzofuran-3-yl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-1-yl-7-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;7-dibenzofuran-1-yl-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163922463
2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978273
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
4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149190181
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 155050032) is 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(-c6cccc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)c6)ccc5c34)n2)cc1.
What is the InChIKey of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BAMNEENIYVLFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-4-14-30(15-5-1)43-45-44(37-22-10-11-25-41(37)56-45)51-48(50-43)35-21-12-20-33(28-35)34-26-27-36-40(29-34)55-39-24-13-23-38(42(36)39)49-53-46(31-16-6-2-7-17-31)52-47(54-49)32-18-8-3-9-19-32/h1-29H.
What are the key properties of 2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[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-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155050032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).