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

C41H23N5OS2 — CID 148855831

IUPAC2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1
InChIInChI=1S/C41H23N5OS2/c1-2-9-24(10-3-1)37-44-38(25-17-19-26(20-18-25)41-43-31-13-5-7-15-33(31)49-41)46-39(45-37)29-11-8-16-34-36(29)28-22-21-27(23-35(28)48-34)40-42-30-12-4-6-14-32(30)47-40/h1-23H
InChIKeyOYILXGNRMHKPTD-UHFFFAOYSA-N
MW665.80 g/mol
LogP11.33
Rot. Bonds5

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

2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole (PubChem CID 148855831) has the molecular formula C41H23N5OS2 and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
PubChem CID148855831
Molecular FormulaC41H23N5OS2
Molecular Weight665.80 g/mol
Exact Mass665.13
IUPAC Name2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1
InChIInChI=1S/C41H23N5OS2/c1-2-9-24(10-3-1)37-44-38(25-17-19-26(20-18-25)41-43-31-13-5-7-15-33(31)49-41)46-39(45-37)29-11-8-16-34-36(29)28-22-21-27(23-35(28)48-34)40-42-30-12-4-6-14-32(30)47-40/h1-23H
InChIKeyOYILXGNRMHKPTD-UHFFFAOYSA-N
XLogP11.33
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole (CID 148855831) is 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)nc(-c3cccc4sc5cc(-c6nc7ccccc7o6)ccc5c34)n2)cc1.
What is the InChIKey of 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole?
The InChIKey is OYILXGNRMHKPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5OS2/c1-2-9-24(10-3-1)37-44-38(25-17-19-26(20-18-25)41-43-31-13-5-7-15-33(31)49-41)46-39(45-37)29-11-8-16-34-36(29)28-22-21-27(23-35(28)48-34)40-42-30-12-4-6-14-32(30)47-40/h1-23H.
What are the key properties of 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole?
2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole has a molecular weight of 665.80 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 148855831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).