8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide

C39H23N3O3S — CID 176754995

IUPAC8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C39H23N3O3S/c43-46(44)34-21-19-26(27-18-20-29-28-14-7-8-16-32(28)45-33(29)23-27)22-31(34)36-30(15-9-17-35(36)46)39-41-37(24-10-3-1-4-11-24)40-38(42-39)25-12-5-2-6-13-25/h1-23H
InChIKeyOKRUBFJNVIQCRC-UHFFFAOYSA-N
MW613.70 g/mol
LogP9.25
Rot. Bonds4

About 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide

8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide (PubChem CID 176754995) has the molecular formula C39H23N3O3S and a molecular weight of 613.70 g/mol. Its IUPAC name is 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
PubChem CID176754995
Molecular FormulaC39H23N3O3S
Molecular Weight613.70 g/mol
Exact Mass613.15
IUPAC Name8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C39H23N3O3S/c43-46(44)34-21-19-26(27-18-20-29-28-14-7-8-16-32(28)45-33(29)23-27)22-31(34)36-30(15-9-17-35(36)46)39-41-37(24-10-3-1-4-11-24)40-38(42-39)25-12-5-2-6-13-25/h1-23H
InChIKeyOKRUBFJNVIQCRC-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-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131802
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
2-dibenzofuran-3-yl-4-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 138625830
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372
2-(2-dibenzofuran-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850267
3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754983
2-dibenzofuran-3-yl-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 138625817
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-1-yl-4-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163779888
2-dibenzofuran-1-yl-4-[3-(4-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 163687766

Frequently Asked Questions

What is the IUPAC name of 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide?
The IUPAC name of 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide (CID 176754995) is 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide?
The canonical SMILES for 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide?
The InChIKey is OKRUBFJNVIQCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O3S/c43-46(44)34-21-19-26(27-18-20-29-28-14-7-8-16-32(28)45-33(29)23-27)22-31(34)36-30(15-9-17-35(36)46)39-41-37(24-10-3-1-4-11-24)40-38(42-39)25-12-5-2-6-13-25/h1-23H.
What are the key properties of 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide?
8-dibenzofuran-3-yl-1-(4,6-diphenyl-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 8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 176754995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).