2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine

C49H31N3OS — CID 167008116

IUPAC2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
SMILESC1=CCCC(c2ccc(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cccc6sc7ccccc7c56)n4)c3)c3c2oc2ccccc23)=C1
InChIInChI=1S/C49H31N3OS/c1-2-13-31(14-3-1)37-27-26-36(45-38-18-6-8-21-41(38)53-46(37)45)33-16-10-17-34(29-33)47-50-48(35-25-24-30-12-4-5-15-32(30)28-35)52-49(51-47)40-20-11-23-43-44(40)39-19-7-9-22-42(39)54-43/h1-2,4-13,15-29H,3,14H2
InChIKeyHMYIUVQMULNXLB-UHFFFAOYSA-N
MW709.87 g/mol
LogP13.69
Rot. Bonds5

About 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine

2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine (PubChem CID 167008116) has the molecular formula C49H31N3OS and a molecular weight of 709.87 g/mol. Its IUPAC name is 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
PubChem CID167008116
Molecular FormulaC49H31N3OS
Molecular Weight709.87 g/mol
Exact Mass709.22
IUPAC Name2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine
SMILESC1=CCCC(c2ccc(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cccc6sc7ccccc7c56)n4)c3)c3c2oc2ccccc23)=C1
InChIInChI=1S/C49H31N3OS/c1-2-13-31(14-3-1)37-27-26-36(45-38-18-6-8-21-41(38)53-46(37)45)33-16-10-17-34(29-33)47-50-48(35-25-24-30-12-4-5-15-32(30)28-35)52-49(51-47)40-20-11-23-43-44(40)39-19-7-9-22-42(39)54-43/h1-2,4-13,15-29H,3,14H2
InChIKeyHMYIUVQMULNXLB-UHFFFAOYSA-N
XLogP13.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine with MolForge

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Related Compounds

2-(4-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(6,7-dihydrodibenzothiophen-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 171399298
2-[7-[8-(4-cyclohexa-1,3-dien-1-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 167007621
2-(7-dibenzofuran-1-ylnaphthalen-2-yl)-4-dibenzothiophen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741718
2-dibenzofuran-4-yl-4-(7-dibenzothiophen-1-yldibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 166741560
2-dibenzothiophen-1-yl-4-[7-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-naphthalen-2-yl-1,3,5-triazine
CID 170011861
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-[5-(4-dibenzofuran-1-yldibenzofuran-1-yl)naphthalen-1-yl]-4-dibenzothiophen-2-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 166743502
2-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 167007246
2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170367958
2-dibenzofuran-4-yl-4-dibenzothiophen-1-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 163883122
2-[4-(4-dibenzothiophen-1-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155079040
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743486

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The IUPAC name of 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine (CID 167008116) is 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine is C1=CCCC(c2ccc(-c3cccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5cccc6sc7ccccc7c56)n4)c3)c3c2oc2ccccc23)=C1.
What is the InChIKey of 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
The InChIKey is HMYIUVQMULNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3OS/c1-2-13-31(14-3-1)37-27-26-36(45-38-18-6-8-21-41(38)53-46(37)45)33-16-10-17-34(29-33)47-50-48(35-25-24-30-12-4-5-15-32(30)28-35)52-49(51-47)40-20-11-23-43-44(40)39-19-7-9-22-42(39)54-43/h1-2,4-13,15-29H,3,14H2.
What are the key properties of 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine?
2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine has a molecular weight of 709.87 g/mol, XLogP of 13.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexa-1,3-dien-1-yldibenzofuran-1-yl)phenyl]-4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 167008116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).