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

C45H27N3OS2 — CID 123716459

IUPAC2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc(-c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c34)N=C(c3ccc4sc5ccccc5c4c3)N2)cc1
InChIInChI=1S/C45H27N3OS2/c1-2-10-26(11-3-1)43-46-44(28-19-23-40-35(25-28)31-13-6-9-17-38(31)51-40)48-45(47-43)33-21-20-29(42-41(33)32-14-4-7-15-36(32)49-42)27-18-22-39-34(24-27)30-12-5-8-16-37(30)50-39/h1-25,45H,(H,46,47,48)
InChIKeyBDUCRXUZTOXKQH-UHFFFAOYSA-N
MW689.87 g/mol
LogP12.48
Rot. Bonds4

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

2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 123716459) has the molecular formula C45H27N3OS2 and a molecular weight of 689.87 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID123716459
Molecular FormulaC45H27N3OS2
Molecular Weight689.87 g/mol
Exact Mass689.16
IUPAC Name2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc(-c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c34)N=C(c3ccc4sc5ccccc5c4c3)N2)cc1
InChIInChI=1S/C45H27N3OS2/c1-2-10-26(11-3-1)43-46-44(28-19-23-40-35(25-28)31-13-6-9-17-38(31)51-40)48-45(47-43)33-21-20-29(42-41(33)32-14-4-7-15-36(32)49-42)27-18-22-39-34(24-27)30-12-5-8-16-37(30)50-39/h1-25,45H,(H,46,47,48)
InChIKeyBDUCRXUZTOXKQH-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

4-[4-(7-dibenzofuran-3-yldibenzofuran-1-yl)naphthalen-1-yl]-2-dibenzothiophen-3-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029876
4-dibenzofuran-4-yl-2-(9-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170187141
2-dibenzothiophen-3-yl-6-phenyl-4-(6-triphenylen-2-yldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 146407770
2-dibenzothiophen-4-yl-6-phenyl-4-(9-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170187158
2,6-bis(4-phenylphenyl)-4-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030009
4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 157201681
4-(8-dibenzofuran-2-yldibenzofuran-1-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170248098
2-dibenzofuran-4-yl-6-phenyl-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030484
2-dibenzothiophen-2-yl-4-(1-phenyldibenzofuran-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176831417
2-dibenzofuran-2-yl-4-(7-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167029928
(4S)-4-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142343037
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 123716459) is 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3ccc(-c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c34)N=C(c3ccc4sc5ccccc5c4c3)N2)cc1.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is BDUCRXUZTOXKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3OS2/c1-2-10-26(11-3-1)43-46-44(28-19-23-40-35(25-28)31-13-6-9-17-38(31)51-40)48-45(47-43)33-21-20-29(42-41(33)32-14-4-7-15-36(32)49-42)27-18-22-39-34(24-27)30-12-5-8-16-37(30)50-39/h1-25,45H,(H,46,47,48).
What are the key properties of 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine?
2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-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 2-dibenzothiophen-2-yl-4-(4-dibenzothiophen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 123716459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).