4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine

C45H27N3OS2 — CID 167008414

IUPAC4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc4sc5ccccc5c4c3)N=C(c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H27N3OS2/c1-2-11-26(12-3-1)43-46-44(27-21-22-39-33(23-27)30-13-5-8-18-37(30)50-39)48-45(47-43)34-24-28(25-36-41(34)31-14-4-7-17-35(31)49-36)29-16-10-20-40-42(29)32-15-6-9-19-38(32)51-40/h1-25,43H,(H,46,47,48)
InChIKeyRRKXAROOQQFVIE-UHFFFAOYSA-N
MW689.87 g/mol
LogP12.48
Rot. Bonds4

About 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine

4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 167008414) has the molecular formula C45H27N3OS2 and a molecular weight of 689.87 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
PubChem CID167008414
Molecular FormulaC45H27N3OS2
Molecular Weight689.87 g/mol
Exact Mass689.16
IUPAC Name4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine
SMILESc1ccc(C2N=C(c3ccc4sc5ccccc5c4c3)N=C(c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccccc5c34)N2)cc1
InChIInChI=1S/C45H27N3OS2/c1-2-11-26(12-3-1)43-46-44(27-21-22-39-33(23-27)30-13-5-8-18-37(30)50-39)48-45(47-43)34-24-28(25-36-41(34)31-14-4-7-17-35(31)49-36)29-16-10-20-40-42(29)32-15-6-9-19-38(32)51-40/h1-25,43H,(H,46,47,48)
InChIKeyRRKXAROOQQFVIE-UHFFFAOYSA-N
XLogP12.48
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.87
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-dibenzofuran-1-ylnaphthalen-1-yl)-4-dibenzothiophen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 170364065
4-dibenzothiophen-2-yl-2-phenyl-6-[7-(7-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,2-dihydro-1,3,5-triazine
CID 167029864
4-(8-dibenzothiophen-2-yldibenzofuran-2-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 167185632
(2R)-2,6-diphenyl-4-[3-[8-(8-phenyldibenzothiophen-4-yl)dibenzofuran-1-yl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 166744213
2-dibenzothiophen-2-yl-4-(8-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,2-dihydro-1,3,5-triazine
CID 170250337
2,6-diphenyl-4-(9-triphenylen-2-yldibenzofuran-3-yl)-1,2-dihydro-1,3,5-triazine
CID 166961434
4-(5-dibenzofuran-4-ylnaphthalen-2-yl)-6-dibenzothiophen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazine
CID 174321217
2-phenyl-4-(3-phenylphenyl)-6-[8-[4-[2-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,2-dihydro-1,3,5-triazine
CID 137285252
12-[1-[4-dibenzothiophen-3-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 167043643
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]carbazole
CID 166962570
2,4-diphenyl-6-(8-triphenylen-2-yldibenzofuran-1-yl)-1,2-dihydro-1,3,5-triazine
CID 166961389
7-dibenzofuran-1-yl-5-(6-dibenzofuran-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 172508090

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine (CID 167008414) is 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine is c1ccc(C2N=C(c3ccc4sc5ccccc5c4c3)N=C(c3cc(-c4cccc5sc6ccccc6c45)cc4oc5ccccc5c34)N2)cc1.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is RRKXAROOQQFVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS2/c1-2-11-26(12-3-1)43-46-44(27-21-22-39-33(23-27)30-13-5-8-18-37(30)50-39)48-45(47-43)34-24-28(25-36-41(34)31-14-4-7-17-35(31)49-36)29-16-10-20-40-42(29)32-15-6-9-19-38(32)51-40/h1-25,43H,(H,46,47,48).
What are the key properties of 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine?
4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 689.87 g/mol, XLogP of 12.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-6-(3-dibenzothiophen-1-yldibenzofuran-1-yl)-2-phenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 167008414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).