2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C49H31N3O — CID 164808413

IUPAC2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4oc5c(-c6ccc(-c7cccc8ccccc78)cc6)cccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C49H31N3O/c1-3-12-32(13-4-1)33-24-30-38(31-25-33)48-50-47(37-15-5-2-6-16-37)51-49(52-48)43-22-11-23-44-45(43)42-21-10-20-41(46(42)53-44)36-28-26-35(27-29-36)40-19-9-17-34-14-7-8-18-39(34)40/h1-31H/i2D,5D,6D,15D,16D
InChIKeyWVJHDEUHCXJWFP-KLZHWEBPSA-N
MW682.84 g/mol
LogP12.93
Rot. Bonds6

About 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164808413) has the molecular formula C49H31N3O and a molecular weight of 682.84 g/mol. Its IUPAC name is 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID164808413
Molecular FormulaC49H31N3O
Molecular Weight682.84 g/mol
Exact Mass682.28
IUPAC Name2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4oc5c(-c6ccc(-c7cccc8ccccc78)cc6)cccc5c34)n2)c([2H])c1[2H]
InChIInChI=1S/C49H31N3O/c1-3-12-32(13-4-1)33-24-30-38(31-25-33)48-50-47(37-15-5-2-6-16-37)51-49(52-48)43-22-11-23-44-45(43)42-21-10-20-41(46(42)53-44)36-28-26-35(27-29-36)40-19-9-17-34-14-7-8-18-39(34)40/h1-31H/i2D,5D,6D,15D,16D
InChIKeyWVJHDEUHCXJWFP-KLZHWEBPSA-N
XLogP12.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 171050763
2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808668
2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808588
2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808398
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166048412
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808319
2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(7-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808539
2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 171050609
2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 171050661
2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 140946634
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(2-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808494
2-(9-dibenzofuran-4-yldibenzofuran-1-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769914

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 164808413) is 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4oc5c(-c6ccc(-c7cccc8ccccc78)cc6)cccc5c34)n2)c([2H])c1[2H].
What is the InChIKey of 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is WVJHDEUHCXJWFP-KLZHWEBPSA-N. The full InChI is InChI=1S/C49H31N3O/c1-3-12-32(13-4-1)33-24-30-38(31-25-33)48-50-47(37-15-5-2-6-16-37)51-49(52-48)43-22-11-23-44-45(43)42-21-10-20-41(46(42)53-44)36-28-26-35(27-29-36)40-19-9-17-34-14-7-8-18-39(34)40/h1-31H/i2D,5D,6D,15D,16D.
What are the key properties of 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 682.84 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164808413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).