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

C49H29N5S2 — CID 153309320

IUPAC4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C49H29N5S2/c1-4-14-30(15-5-1)31-26-28-34(29-27-31)46-50-42-35-20-10-11-24-39(35)55-45(42)43(51-46)38-23-12-21-36-41-37(22-13-25-40(41)56-44(36)38)49-53-47(32-16-6-2-7-17-32)52-48(54-49)33-18-8-3-9-19-33/h1-29H
InChIKeyXBFVUCFNGWPSQL-UHFFFAOYSA-N
MW751.94 g/mol
LogP13.40
Rot. Bonds6

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

4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153309320) has the molecular formula C49H29N5S2 and a molecular weight of 751.94 g/mol. Its IUPAC name is 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID153309320
Molecular FormulaC49H29N5S2
Molecular Weight751.94 g/mol
Exact Mass751.19
IUPAC Name4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C49H29N5S2/c1-4-14-30(15-5-1)31-26-28-34(29-27-31)46-50-42-35-20-10-11-24-39(35)55-45(42)43(51-46)38-23-12-21-36-41-37(22-13-25-40(41)56-44(36)38)49-53-47(32-16-6-2-7-17-32)52-48(54-49)33-18-8-3-9-19-33/h1-29H
InChIKeyXBFVUCFNGWPSQL-UHFFFAOYSA-N
XLogP13.40
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309503
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309387
4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309385
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158703987
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol
CID 176777174
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159565048
4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149377900
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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(2-isocyanophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159720479

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 153309320) is 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c45)c4sc5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XBFVUCFNGWPSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5S2/c1-4-14-30(15-5-1)31-26-28-34(29-27-31)46-50-42-35-20-10-11-24-39(35)55-45(42)43(51-46)38-23-12-21-36-41-37(22-13-25-40(41)56-44(36)38)49-53-47(32-16-6-2-7-17-32)52-48(54-49)33-18-8-3-9-19-33/h1-29H.
What are the key properties of 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 751.94 g/mol, XLogP of 13.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153309320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).