2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine

C51H33N3 — CID 69407532

IUPAC2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine
SMILESc1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5ccc(-c6cccc7ccccc67)cc5)n4)cc3)cccc2c1
InChIInChI=1S/C51H33N3/c1-4-16-43-34(10-1)13-7-19-46(43)37-22-28-40(29-23-37)49-52-50(41-30-24-38(25-31-41)47-20-8-14-35-11-2-5-17-44(35)47)54-51(53-49)42-32-26-39(27-33-42)48-21-9-15-36-12-3-6-18-45(36)48/h1-33H
InChIKeySXNVDRIBPYIGDR-UHFFFAOYSA-N
MW687.85 g/mol
LogP13.33
Rot. Bonds6

About 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine

2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine (PubChem CID 69407532) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine
PubChem CID69407532
Molecular FormulaC51H33N3
Molecular Weight687.85 g/mol
Exact Mass687.27
IUPAC Name2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine
SMILESc1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5ccc(-c6cccc7ccccc67)cc5)n4)cc3)cccc2c1
InChIInChI=1S/C51H33N3/c1-4-16-43-34(10-1)13-7-19-46(43)37-22-28-40(29-23-37)49-52-50(41-30-24-38(25-31-41)47-20-8-14-35-11-2-5-17-44(35)47)54-51(53-49)42-32-26-39(27-33-42)48-21-9-15-36-12-3-6-18-45(36)48/h1-33H
InChIKeySXNVDRIBPYIGDR-UHFFFAOYSA-N
XLogP13.33
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.85
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine (CID 69407532) is 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine is c1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc(-c5ccc(-c6cccc7ccccc67)cc5)n4)cc3)cccc2c1.
What is the InChIKey of 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The InChIKey is SXNVDRIBPYIGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-4-16-43-34(10-1)13-7-19-46(43)37-22-28-40(29-23-37)49-52-50(41-30-24-38(25-31-41)47-20-8-14-35-11-2-5-17-44(35)47)54-51(53-49)42-32-26-39(27-33-42)48-21-9-15-36-12-3-6-18-45(36)48/h1-33H.
What are the key properties of 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine has a molecular weight of 687.85 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-naphthalen-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 69407532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).