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

C46H26N4OS2 — CID 148923539

IUPAC2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4sc5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5c34)n2)cc1
InChIInChI=1S/C46H26N4OS2/c1-2-9-28(10-3-1)43-48-44(31-21-23-33-32-11-4-7-15-38(32)53-41(33)26-31)50-45(49-43)34-12-8-16-40-42(34)35-25-30(22-24-39(35)52-40)27-17-19-29(20-18-27)46-47-36-13-5-6-14-37(36)51-46/h1-26H
InChIKeyPKNYDFURCJPKDF-UHFFFAOYSA-N
MW714.88 g/mol
LogP13.08
Rot. Bonds5

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

2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 148923539) has the molecular formula C46H26N4OS2 and a molecular weight of 714.88 g/mol. Its IUPAC name is 2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID148923539
Molecular FormulaC46H26N4OS2
Molecular Weight714.88 g/mol
Exact Mass714.15
IUPAC Name2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4sc5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5c34)n2)cc1
InChIInChI=1S/C46H26N4OS2/c1-2-9-28(10-3-1)43-48-44(31-21-23-33-32-11-4-7-15-38(32)53-41(33)26-31)50-45(49-43)34-12-8-16-40-42(34)35-25-30(22-24-39(35)52-40)27-17-19-29(20-18-27)46-47-36-13-5-6-14-37(36)51-46/h1-26H
InChIKeyPKNYDFURCJPKDF-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-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
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-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
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-dibenzofuran-1-yl-4-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 155328643
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-[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
9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411327
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649
2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356881

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (CID 148923539) is 2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4sc5ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc5c34)n2)cc1.
What is the InChIKey of 2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is PKNYDFURCJPKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS2/c1-2-9-28(10-3-1)43-48-44(31-21-23-33-32-11-4-7-15-38(32)53-41(33)26-31)50-45(49-43)34-12-8-16-40-42(34)35-25-30(22-24-39(35)52-40)27-17-19-29(20-18-27)46-47-36-13-5-6-14-37(36)51-46/h1-26H.
What are the key properties of 2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole 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-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 148923539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).