2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C45H31N3OS2 — CID 146541870

IUPAC2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=Cc2c(sc3cc(-c4cccc5c4sc4ccccc45)ccc23)C(C2=NC(c3ccccc3)NC(c3cccc4oc5ccccc5c34)N2)C1
InChIInChI=1S/C45H31N3OS2/c1-2-11-26(12-3-1)43-46-44(34-18-10-21-37-40(34)33-14-4-6-20-36(33)49-37)48-45(47-43)35-19-9-17-32-30-24-23-27(25-39(30)51-42(32)35)28-15-8-16-31-29-13-5-7-22-38(29)50-41(28)31/h1-18,20-25,35,43-44,46H,19H2,(H,47,48)
InChIKeyBZMSIUAGKSJXFN-UHFFFAOYSA-N
MW693.90 g/mol
LogP12.32
Rot. Bonds4

About 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine

2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 146541870) has the molecular formula C45H31N3OS2 and a molecular weight of 693.90 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID146541870
Molecular FormulaC45H31N3OS2
Molecular Weight693.90 g/mol
Exact Mass693.19
IUPAC Name2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=Cc2c(sc3cc(-c4cccc5c4sc4ccccc45)ccc23)C(C2=NC(c3ccccc3)NC(c3cccc4oc5ccccc5c34)N2)C1
InChIInChI=1S/C45H31N3OS2/c1-2-11-26(12-3-1)43-46-44(34-18-10-21-37-40(34)33-14-4-6-20-36(33)49-37)48-45(47-43)35-19-9-17-32-30-24-23-27(25-39(30)51-42(32)35)28-15-8-16-31-29-13-5-7-22-38(29)50-41(28)31/h1-18,20-25,35,43-44,46H,19H2,(H,47,48)
InChIKeyBZMSIUAGKSJXFN-UHFFFAOYSA-N
XLogP12.32
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.90
LogP ≤ 512.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163688757
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752
2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109
6-dibenzothiophen-3-yl-2-[8-(1,2-dihydrodibenzofuran-1-yl)dibenzofuran-4-yl]-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146542377
2-dibenzofuran-1-yl-4-[7-(2-methyl-1,2-dihydrodibenzothiophen-4-yl)dibenzothiophen-3-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044746
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
3-dibenzofuran-3-yl-9-(3-dibenzothiophen-4-ylphenyl)-6-(3,4-dihydrodibenzothiophen-4-yl)carbazole
CID 145108674
4,6-diphenyl-2-[7-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167029875
2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 146541870) is 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is C1=Cc2c(sc3cc(-c4cccc5c4sc4ccccc45)ccc23)C(C2=NC(c3ccccc3)NC(c3cccc4oc5ccccc5c34)N2)C1.
What is the InChIKey of 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is BZMSIUAGKSJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OS2/c1-2-11-26(12-3-1)43-46-44(34-18-10-21-37-40(34)33-14-4-6-20-36(33)49-37)48-45(47-43)35-19-9-17-32-30-24-23-27(25-39(30)51-42(32)35)28-15-8-16-31-29-13-5-7-22-38(29)50-41(28)31/h1-18,20-25,35,43-44,46H,19H2,(H,47,48).
What are the key properties of 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 693.90 g/mol, XLogP of 12.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 146541870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).