2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine

C47H31N3 — CID 166022151

IUPAC2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7cc(-c8ccccc8)ccc7c6)c5)n4)cccc23)c([2H])c1[2H]
InChIInChI=1S/C47H31N3/c1-4-13-32(14-5-1)36-25-26-39-30-37(27-28-38(39)29-36)35-19-10-20-40(31-35)46-48-45(34-17-8-3-9-18-34)49-47(50-46)44-24-12-22-42-41(21-11-23-43(42)44)33-15-6-2-7-16-33/h1-31H/i2D,6D,7D,15D,16D
InChIKeyIPXIDJSIZLWVPT-RGKSOHIZSA-N
MW642.82 g/mol
LogP12.18
Rot. Bonds6

About 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine

2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (PubChem CID 166022151) has the molecular formula C47H31N3 and a molecular weight of 642.82 g/mol. Its IUPAC name is 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
PubChem CID166022151
Molecular FormulaC47H31N3
Molecular Weight642.82 g/mol
Exact Mass642.28
IUPAC Name2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7cc(-c8ccccc8)ccc7c6)c5)n4)cccc23)c([2H])c1[2H]
InChIInChI=1S/C47H31N3/c1-4-13-32(14-5-1)36-25-26-39-30-37(27-28-38(39)29-36)35-19-10-20-40(31-35)46-48-45(34-17-8-3-9-18-34)49-47(50-46)44-24-12-22-42-41(21-11-23-43(42)44)33-15-6-2-7-16-33/h1-31H/i2D,6D,7D,15D,16D
InChIKeyIPXIDJSIZLWVPT-RGKSOHIZSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-naphthalen-1-ylphenyl)phenyl]-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 169302456
2-(4-naphthalen-1-ylphenyl)-4-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 166022217
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
2,4-dinaphthalen-2-yl-6-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine;2,4-dinaphthalen-2-yl-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine;2,4,6-tris(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 165016718
2-[3-(2,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-1-yl)phenyl]-4-naphthalen-2-yl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 177278888
2-naphthalen-1-yl-4-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 165098602
2-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(5-phenylnaphthalen-1-yl)-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 169302511
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 164975629
2,4-dinaphthalen-1-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598334
2-(5-naphthalen-2-ylnaphthalen-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 176588131
2-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(6-phenylnaphthalen-2-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 169302485
2-naphthalen-1-yl-4-(6-naphthalen-1-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176588622

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine (CID 166022151) is 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc3c(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccc7cc(-c8ccccc8)ccc7c6)c5)n4)cccc23)c([2H])c1[2H].
What is the InChIKey of 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is IPXIDJSIZLWVPT-RGKSOHIZSA-N. The full InChI is InChI=1S/C47H31N3/c1-4-13-32(14-5-1)36-25-26-39-30-37(27-28-38(39)29-36)35-19-10-20-40(31-35)46-48-45(34-17-8-3-9-18-34)49-47(50-46)44-24-12-22-42-41(21-11-23-43(42)44)33-15-6-2-7-16-33/h1-31H/i2D,6D,7D,15D,16D.
What are the key properties of 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine?
2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 642.82 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 166022151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).