2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine

C57H35N3S — CID 171731289

IUPAC2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(-c3nc(-c4cccc(-c5ccc6cc(-c7cccc8sc9ccccc9c78)ccc6c5)c4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C57H35N3S/c1-3-20-46-36(12-1)14-9-23-48(46)42-17-8-19-45(35-42)56-58-55(59-57(60-56)50-25-10-15-37-13-2-4-21-47(37)50)44-18-7-16-38(34-44)39-28-29-41-33-43(31-30-40(41)32-39)49-24-11-27-53-54(49)51-22-5-6-26-52(51)61-53/h1-35H/i2D,4D,10D,13D,15D,21D,25D
InChIKeyBCBVRMFBTJYLHY-BHIUXZKZSA-N
MW801.04 g/mol
LogP15.70
Rot. Bonds6

About 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine

2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine (PubChem CID 171731289) has the molecular formula C57H35N3S and a molecular weight of 801.04 g/mol. Its IUPAC name is 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
PubChem CID171731289
Molecular FormulaC57H35N3S
Molecular Weight801.04 g/mol
Exact Mass800.30
IUPAC Name2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(-c3nc(-c4cccc(-c5ccc6cc(-c7cccc8sc9ccccc9c78)ccc6c5)c4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C57H35N3S/c1-3-20-46-36(12-1)14-9-23-48(46)42-17-8-19-45(35-42)56-58-55(59-57(60-56)50-25-10-15-37-13-2-4-21-47(37)50)44-18-7-16-38(34-44)39-28-29-41-33-43(31-30-40(41)32-39)49-24-11-27-53-54(49)51-22-5-6-26-52(51)61-53/h1-35H/i2D,4D,10D,13D,15D,21D,25D
InChIKeyBCBVRMFBTJYLHY-BHIUXZKZSA-N
XLogP15.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.04
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-(3-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139304442
2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 159324879
2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598345
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-(2-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(8-naphtho[2,1-b][1]benzofuran-10-yldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(4-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine;2-naphthalen-1-yl-4-(5-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 165001398
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171469883
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine
CID 171439436
2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 169039958
2-dibenzothiophen-3-yl-4-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 170691045
2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine
CID 169040045
2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053834
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine
CID 171469871
2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 171430903

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine (CID 171731289) is 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3nc(-c4cccc(-c5ccc6cc(-c7cccc8sc9ccccc9c78)ccc6c5)c4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine?
The InChIKey is BCBVRMFBTJYLHY-BHIUXZKZSA-N. The full InChI is InChI=1S/C57H35N3S/c1-3-20-46-36(12-1)14-9-23-48(46)42-17-8-19-45(35-42)56-58-55(59-57(60-56)50-25-10-15-37-13-2-4-21-47(37)50)44-18-7-16-38(34-44)39-28-29-41-33-43(31-30-40(41)32-39)49-24-11-27-53-54(49)51-22-5-6-26-52(51)61-53/h1-35H/i2D,4D,10D,13D,15D,21D,25D.
What are the key properties of 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine?
2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine has a molecular weight of 801.04 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171731289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).