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

C45H31N3O2S — CID 146542377

IUPAC6-dibenzothiophen-3-yl-2-[8-(1,2-dihydrodibenzofuran-1-yl)dibenzofuran-4-yl]-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=Cc2oc3ccccc3c2C(c2ccc3oc4c(C5NC(c6ccc7c(c6)sc6ccccc67)=NC(c6ccccc6)N5)cccc4c3c2)C1
InChIInChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(28-20-22-31-30-12-5-7-19-39(30)51-40(31)25-28)48-45(47-43)34-16-8-15-32-35-24-27(21-23-37(35)50-42(32)34)29-14-9-18-38-41(29)33-13-4-6-17-36(33)49-38/h1-13,15-25,29,43,45,47H,14H2,(H,46,48)
InChIKeyIIKHWWGDANFHRL-UHFFFAOYSA-N
MW677.83 g/mol
LogP11.59
Rot. Bonds4

About 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

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 (PubChem CID 146542377) has the molecular formula C45H31N3O2S and a molecular weight of 677.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-dibenzothiophen-3-yl-2-[8-(1,2-dihydrodibenzofuran-1-yl)dibenzofuran-4-yl]-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID146542377
Molecular FormulaC45H31N3O2S
Molecular Weight677.83 g/mol
Exact Mass677.21
IUPAC Name6-dibenzothiophen-3-yl-2-[8-(1,2-dihydrodibenzofuran-1-yl)dibenzofuran-4-yl]-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=Cc2oc3ccccc3c2C(c2ccc3oc4c(C5NC(c6ccc7c(c6)sc6ccccc67)=NC(c6ccccc6)N5)cccc4c3c2)C1
InChIInChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(28-20-22-31-30-12-5-7-19-39(30)51-40(31)25-28)48-45(47-43)34-16-8-15-32-35-24-27(21-23-37(35)50-42(32)34)29-14-9-18-38-41(29)33-13-4-6-17-36(33)49-38/h1-13,15-25,29,43,45,47H,14H2,(H,46,48)
InChIKeyIIKHWWGDANFHRL-UHFFFAOYSA-N
XLogP11.59
TPSA62.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 511.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
2-dibenzofuran-4-yl-6-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 149480097
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-(8-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541783
9-[8-[6-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 166961997
9-dibenzofuran-4-yl-2-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)carbazole
CID 163636411
12-[3-(2-dibenzothiophen-4-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166961184
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109
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
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-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2oc3ccccc3c2C(c2ccc3oc4c(C5NC(c6ccc7c(c6)sc6ccccc67)=NC(c6ccccc6)N5)cccc4c3c2)C1.
What is the InChIKey of 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?
The InChIKey is IIKHWWGDANFHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O2S/c1-2-10-26(11-3-1)43-46-44(28-20-22-31-30-12-5-7-19-39(30)51-40(31)25-28)48-45(47-43)34-16-8-15-32-35-24-27(21-23-37(35)50-42(32)34)29-14-9-18-38-41(29)33-13-4-6-17-36(33)49-38/h1-13,15-25,29,43,45,47H,14H2,(H,46,48).
What are the key properties of 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?
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 has a molecular weight of 677.83 g/mol, XLogP of 11.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146542377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).