2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine

C39H30N6 — CID 100977967

IUPAC2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine
SMILESc1cc(Cc2ccc(-c3nc(-c4ccc(Cc5ccncc5)cc4)nc(-c4ccc(Cc5ccncc5)cc4)n3)cc2)ccn1
InChIInChI=1S/C39H30N6/c1-7-34(8-2-28(1)25-31-13-19-40-20-14-31)37-43-38(35-9-3-29(4-10-35)26-32-15-21-41-22-16-32)45-39(44-37)36-11-5-30(6-12-36)27-33-17-23-42-24-18-33/h1-24H,25-27H2
InChIKeyWPRUMGNXLBANJC-UHFFFAOYSA-N
MW582.71 g/mol
LogP7.83
Rot. Bonds9

About 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine

2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine (PubChem CID 100977967) has the molecular formula C39H30N6 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine
PubChem CID100977967
Molecular FormulaC39H30N6
Molecular Weight582.71 g/mol
Exact Mass582.25
IUPAC Name2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine
SMILESc1cc(Cc2ccc(-c3nc(-c4ccc(Cc5ccncc5)cc4)nc(-c4ccc(Cc5ccncc5)cc4)n3)cc2)ccn1
InChIInChI=1S/C39H30N6/c1-7-34(8-2-28(1)25-31-13-19-40-20-14-31)37-43-38(35-9-3-29(4-10-35)26-32-15-21-41-22-16-32)45-39(44-37)36-11-5-30(6-12-36)27-33-17-23-42-24-18-33/h1-24H,25-27H2
InChIKeyWPRUMGNXLBANJC-UHFFFAOYSA-N
XLogP7.83
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4,6-Tris(4-pyridyl)-1,3,5-triazine
CID 317666
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
6-(4-methylphenyl)-7-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]pyrido[2,3-d]pyrimidin-4-amine
CID 10273318
3-(2,2-dipyridin-3-ylethyl)-N-methyl-N-pyridin-3-ylpyridin-2-amine
CID 16662313
5-methyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine
CID 60167922
4-Pyridin-3-yl-2-pyridin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 3431450
2-(6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 3477788
N-Methyl-N-(phenylmethyl)-2,6-di-2-pyridinyl-4-pyrimidinamine
CID 3515364
4-Piperidin-1-yl-6-pyridin-3-yl-2-pyridin-4-ylpyrimidine
CID 4187625
4-(4-Methylpiperazin-1-yl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidine
CID 4348221
2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine
CID 60167887
4-(4-Phenylpiperazin-1-yl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidine
CID 155555155

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine (CID 100977967) is 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine is c1cc(Cc2ccc(-c3nc(-c4ccc(Cc5ccncc5)cc4)nc(-c4ccc(Cc5ccncc5)cc4)n3)cc2)ccn1.
What is the InChIKey of 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine?
The InChIKey is WPRUMGNXLBANJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N6/c1-7-34(8-2-28(1)25-31-13-19-40-20-14-31)37-43-38(35-9-3-29(4-10-35)26-32-15-21-41-22-16-32)45-39(44-37)36-11-5-30(6-12-36)27-33-17-23-42-24-18-33/h1-24H,25-27H2.
What are the key properties of 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine?
2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine has a molecular weight of 582.71 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-(pyridin-4-ylmethyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 100977967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).