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

C39H23N3O3S — CID 176754983

IUPAC3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5oc6ccccc6c5c4)n3)cc21
InChIInChI=1S/C39H23N3O3S/c43-46(44)35-13-7-5-11-30(35)31-20-18-28(23-36(31)46)39-41-37(26-16-14-25(15-17-26)24-8-2-1-3-9-24)40-38(42-39)27-19-21-34-32(22-27)29-10-4-6-12-33(29)45-34/h1-23H
InChIKeyGMWNMWNKPBRBMY-UHFFFAOYSA-N
MW613.70 g/mol
LogP9.25
Rot. Bonds4

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

3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide (PubChem CID 176754983) has the molecular formula C39H23N3O3S and a molecular weight of 613.70 g/mol. Its IUPAC name is 3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
PubChem CID176754983
Molecular FormulaC39H23N3O3S
Molecular Weight613.70 g/mol
Exact Mass613.15
IUPAC Name3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5oc6ccccc6c5c4)n3)cc21
InChIInChI=1S/C39H23N3O3S/c43-46(44)35-13-7-5-11-30(35)31-20-18-28(23-36(31)46)39-41-37(26-16-14-25(15-17-26)24-8-2-1-3-9-24)40-38(42-39)27-19-21-34-32(22-27)29-10-4-6-12-33(29)45-34/h1-23H
InChIKeyGMWNMWNKPBRBMY-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
3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyldibenzothiophene 5,5-dioxide
CID 169131775
2-[4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942624
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837493
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138729915
2-dibenzofuran-2-yl-4-(4-dibenzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139304573
2-[4-[8-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170193050
2-[4-[4-(4-dibenzofuran-2-ylphenyl)naphthalen-1-yl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942583
2-(3-dibenzofuran-1-yl-4-dibenzofuran-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402604
8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
CID 176754995
1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide
CID 169131660
2-dibenzofuran-3-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166953269

Frequently Asked Questions

What is the IUPAC name of 3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide (CID 176754983) is 3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5oc6ccccc6c5c4)n3)cc21.
What is the InChIKey of 3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
The InChIKey is GMWNMWNKPBRBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O3S/c43-46(44)35-13-7-5-11-30(35)31-20-18-28(23-36(31)46)39-41-37(26-16-14-25(15-17-26)24-8-2-1-3-9-24)40-38(42-39)27-19-21-34-32(22-27)29-10-4-6-12-33(29)45-34/h1-23H.
What are the key properties of 3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?
3-[4-dibenzofuran-2-yl-6-(4-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-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 176754983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).