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

C46H26N4O2S — CID 153175307

IUPAC2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1
InChIInChI=1S/C46H26N4O2S/c1-2-11-27(12-3-1)43-48-44(29-14-8-13-28(25-29)31-16-9-17-33-32-15-4-6-20-37(32)51-42(31)33)50-45(49-43)35-18-10-22-39-41(35)34-24-23-30(26-40(34)53-39)46-47-36-19-5-7-21-38(36)52-46/h1-26H
InChIKeyWFAVUXBNXOGTGW-UHFFFAOYSA-N
MW698.81 g/mol
LogP12.62
Rot. Bonds5

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

2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole (PubChem CID 153175307) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
PubChem CID153175307
Molecular FormulaC46H26N4O2S
Molecular Weight698.81 g/mol
Exact Mass698.18
IUPAC Name2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1
InChIInChI=1S/C46H26N4O2S/c1-2-11-27(12-3-1)43-48-44(29-14-8-13-28(25-29)31-16-9-17-33-32-15-4-6-20-37(32)51-42(31)33)50-45(49-43)35-18-10-22-39-41(35)34-24-23-30(26-40(34)53-39)46-47-36-19-5-7-21-38(36)52-46/h1-26H
InChIKeyWFAVUXBNXOGTGW-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-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1,3-benzoxazole
CID 147341633
2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 147143568
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-dibenzofuran-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377179
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-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
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-[6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
CID 146513479
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 171414981
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzoxazole
CID 159598299
2-dibenzofuran-1-yl-4-phenyl-6-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 155328942

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole (CID 153175307) is 2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1.
What is the InChIKey of 2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole?
The InChIKey is WFAVUXBNXOGTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-2-11-27(12-3-1)43-48-44(29-14-8-13-28(25-29)31-16-9-17-33-32-15-4-6-20-37(32)51-42(31)33)50-45(49-43)35-18-10-22-39-41(35)34-24-23-30(26-40(34)53-39)46-47-36-19-5-7-21-38(36)52-46/h1-26H.
What are the key properties of 2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole?
2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-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-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 153175307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).