1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide

C39H23N3O3S — CID 169131660

IUPAC1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)ccc(-c3ccccc3)c21
InChIInChI=1S/C39H23N3O3S/c43-46(44)34-18-10-8-16-30(34)35-31(22-21-27(36(35)46)24-11-3-1-4-12-24)39-41-37(25-13-5-2-6-14-25)40-38(42-39)26-19-20-29-28-15-7-9-17-32(28)45-33(29)23-26/h1-23H
InChIKeyPOXCLLRHDPBUQC-UHFFFAOYSA-N
MW613.70 g/mol
LogP9.25
Rot. Bonds4

About 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide

1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide (PubChem CID 169131660) has the molecular formula C39H23N3O3S and a molecular weight of 613.70 g/mol. Its IUPAC name is 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide
PubChem CID169131660
Molecular FormulaC39H23N3O3S
Molecular Weight613.70 g/mol
Exact Mass613.15
IUPAC Name1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)ccc(-c3ccccc3)c21
InChIInChI=1S/C39H23N3O3S/c43-46(44)34-18-10-8-16-30(34)35-31(22-21-27(36(35)46)24-11-3-1-4-12-24)39-41-37(25-13-5-2-6-14-25)40-38(42-39)26-19-20-29-28-15-7-9-17-32(28)45-33(29)23-26/h1-23H
InChIKeyPOXCLLRHDPBUQC-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

8-dibenzofuran-3-yl-1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophene 5,5-dioxide
CID 176754995
3-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131802
3-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 176754983
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-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138729899
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372
2-[4-[3,5-di(dibenzofuran-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942380
2-dibenzofuran-3-yl-4-phenyl-6-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-1,3,5-triazine
CID 138691606
2-dibenzofuran-3-yl-4-phenyl-6-[4-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
CID 138691594
2-dibenzofuran-3-yl-4-(4-dibenzofuran-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139304372
2-dibenzofuran-3-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163496167

Frequently Asked Questions

What is the IUPAC name of 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide?
The IUPAC name of 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide (CID 169131660) is 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide.
What is the SMILES notation for 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide?
The canonical SMILES for 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2c(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)ccc(-c3ccccc3)c21.
What is the InChIKey of 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide?
The InChIKey is POXCLLRHDPBUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3O3S/c43-46(44)34-18-10-8-16-30(34)35-31(22-21-27(36(35)46)24-11-3-1-4-12-24)39-41-37(25-13-5-2-6-14-25)40-38(42-39)26-19-20-29-28-15-7-9-17-32(28)45-33(29)23-26/h1-23H.
What are the key properties of 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide?
1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 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 1-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-phenyldibenzothiophene 5,5-dioxide is sourced from PubChem (CID 169131660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).