2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole

C46H26N4OS2 — CID 148553288

IUPAC2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4sc5cccc(-c6cccc(-c7nc8ccccc8s7)c6)c5c34)n2)cc1
InChIInChI=1S/C46H26N4OS2/c1-2-11-27(12-3-1)43-48-44(29-23-24-33-32-15-4-6-19-36(32)51-37(33)26-29)50-45(49-43)34-17-10-22-40-42(34)41-31(16-9-21-39(41)52-40)28-13-8-14-30(25-28)46-47-35-18-5-7-20-38(35)53-46/h1-26H
InChIKeyMTORBLWWPGBOBB-UHFFFAOYSA-N
MW714.88 g/mol
LogP13.08
Rot. Bonds5

About 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole

2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 148553288) has the molecular formula C46H26N4OS2 and a molecular weight of 714.88 g/mol. Its IUPAC name is 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole
PubChem CID148553288
Molecular FormulaC46H26N4OS2
Molecular Weight714.88 g/mol
Exact Mass714.15
IUPAC Name2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4sc5cccc(-c6cccc(-c7nc8ccccc8s7)c6)c5c34)n2)cc1
InChIInChI=1S/C46H26N4OS2/c1-2-11-27(12-3-1)43-48-44(29-23-24-33-32-15-4-6-19-36(32)51-37(33)26-29)50-45(49-43)34-17-10-22-40-42(34)41-31(16-9-21-39(41)52-40)28-13-8-14-30(25-28)46-47-35-18-5-7-20-38(35)53-46/h1-26H
InChIKeyMTORBLWWPGBOBB-UHFFFAOYSA-N
XLogP13.08
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.88
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
CID 147663496
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 147919210
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-1,3-benzothiazole;2-[3-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-1,3-benzothiazole;2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-1,3-benzothiazole;2-[3-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-1,3-benzothiazole
CID 161014301
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 171414981
2-(9-dibenzofuran-3-yldibenzofuran-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 167007548
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
2-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 155356603
2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole
CID 147693086
7-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167128006
5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-f][1,3]benzothiazole
CID 167127132
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-1-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163547459
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole (CID 148553288) is 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4sc5cccc(-c6cccc(-c7nc8ccccc8s7)c6)c5c34)n2)cc1.
What is the InChIKey of 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole?
The InChIKey is MTORBLWWPGBOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS2/c1-2-11-27(12-3-1)43-48-44(29-23-24-33-32-15-4-6-19-36(32)51-37(33)26-29)50-45(49-43)34-17-10-22-40-42(34)41-31(16-9-21-39(41)52-40)28-13-8-14-30(25-28)46-47-35-18-5-7-20-38(35)53-46/h1-26H.
What are the key properties of 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole?
2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 714.88 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 148553288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).