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

C46H26N4O2S — CID 147143568

IUPAC2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4sc5ccc(-c6cccc(-c7nc8ccccc8o7)c6)cc5c34)n2)cc1
InChIInChI=1S/C46H26N4O2S/c1-2-10-27(11-3-1)43-48-44(30-20-22-33-32-14-4-6-17-37(32)51-39(33)26-30)50-45(49-43)34-15-9-19-41-42(34)35-25-29(21-23-40(35)53-41)28-12-8-13-31(24-28)46-47-36-16-5-7-18-38(36)52-46/h1-26H
InChIKeyBSPFUHGRDLJSQT-UHFFFAOYSA-N
MW698.81 g/mol
LogP12.62
Rot. Bonds5

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

2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 147143568) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID147143568
Molecular FormulaC46H26N4O2S
Molecular Weight698.81 g/mol
Exact Mass698.18
IUPAC Name2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4sc5ccc(-c6cccc(-c7nc8ccccc8o7)c6)cc5c34)n2)cc1
InChIInChI=1S/C46H26N4O2S/c1-2-10-27(11-3-1)43-48-44(30-20-22-33-32-14-4-6-17-37(32)51-39(33)26-30)50-45(49-43)34-15-9-19-41-42(34)35-25-29(21-23-40(35)53-41)28-12-8-13-31(24-28)46-47-36-16-5-7-18-38(36)52-46/h1-26H
InChIKeyBSPFUHGRDLJSQT-UHFFFAOYSA-N
XLogP12.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 153069883
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1,3-benzoxazole
CID 147341633
2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
CID 176740369
2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
CID 153175307
2-phenyl-4-[7-[7-[4-phenyl-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 155471007
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 171414981
2-[4-[4-[4-dibenzofuran-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3-benzoxazole
CID 170681623

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-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (CID 147143568) is 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4sc5ccc(-c6cccc(-c7nc8ccccc8o7)c6)cc5c34)n2)cc1.
What is the InChIKey of 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is BSPFUHGRDLJSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-2-10-27(11-3-1)43-48-44(30-20-22-33-32-14-4-6-17-37(32)51-39(33)26-30)50-45(49-43)34-15-9-19-41-42(34)35-25-29(21-23-40(35)53-41)28-12-8-13-31(24-28)46-47-36-16-5-7-18-38(36)52-46/h1-26H.
What are the key properties of 2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 698.81 g/mol, XLogP of 12.62, 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-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 147143568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).