3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide

C39H23N3O3S — CID 169131802

IUPAC3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc21
InChIInChI=1S/C39H23N3O3S/c43-46(44)35-16-7-5-14-31(35)32-20-18-28(23-36(32)46)39-41-37(26-12-8-11-25(21-26)24-9-2-1-3-10-24)40-38(42-39)27-17-19-30-29-13-4-6-15-33(29)45-34(30)22-27/h1-23H
InChIKeyVLUSMTIFTSGYRF-UHFFFAOYSA-N
MW613.70 g/mol
LogP9.25
Rot. Bonds4

About 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide

3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide (PubChem CID 169131802) has the molecular formula C39H23N3O3S and a molecular weight of 613.70 g/mol. Its IUPAC name is 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
PubChem CID169131802
Molecular FormulaC39H23N3O3S
Molecular Weight613.70 g/mol
Exact Mass613.15
IUPAC Name3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc21
InChIInChI=1S/C39H23N3O3S/c43-46(44)35-16-7-5-14-31(35)32-20-18-28(23-36(32)46)39-41-37(26-12-8-11-25(21-26)24-9-2-1-3-10-24)40-38(42-39)27-17-19-30-29-13-4-6-15-33(29)45-34(30)22-27/h1-23H
InChIKeyVLUSMTIFTSGYRF-UHFFFAOYSA-N
XLogP9.25
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754983
3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyldibenzothiophene 5,5-dioxide
CID 169131775
8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
CID 176754995
2-dibenzofuran-3-yl-4-(3-dibenzofuran-3-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850239
2-(4-dibenzofuran-3-ylphenyl)-4-phenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425264
2-dibenzofuran-3-yl-4-(4-dibenzofuran-3-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850143
2-dibenzofuran-3-yl-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 138625817
2-(4-dibenzofuran-3-ylphenyl)-4-[3-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850214
2-dibenzofuran-3-yl-4-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 138625830
2-(2-dibenzofuran-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850267
1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide
CID 169131660
2-(4-dibenzofuran-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251319

Frequently Asked Questions

What is the IUPAC name of 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide (CID 169131802) is 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc21.
What is the InChIKey of 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The InChIKey is VLUSMTIFTSGYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O3S/c43-46(44)35-16-7-5-14-31(35)32-20-18-28(23-36(32)46)39-41-37(26-12-8-11-25(21-26)24-9-2-1-3-10-24)40-38(42-39)27-17-19-30-29-13-4-6-15-33(29)45-34(30)22-27/h1-23H.
What are the key properties of 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide has a molecular weight of 613.70 g/mol, XLogP of 9.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 169131802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).