2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine

C39H36N12 — CID 91480322

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESc1ccc(CN(Cc2ccccn2)c2nc(N(Cc3ccccn3)Cc3ccccn3)nc(N(Cc3ccccn3)Cc3ccccn3)n2)nc1
InChIInChI=1S/C39H36N12/c1-7-19-40-31(13-1)25-49(26-32-14-2-8-20-41-32)37-46-38(50(27-33-15-3-9-21-42-33)28-34-16-4-10-22-43-34)48-39(47-37)51(29-35-17-5-11-23-44-35)30-36-18-6-12-24-45-36/h1-24H,25-30H2
InChIKeyQSWZEJFYRGTSKE-UHFFFAOYSA-N
MW672.80 g/mol
LogP5.86
Rot. Bonds15

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91480322) has the molecular formula C39H36N12 and a molecular weight of 672.80 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID91480322
Molecular FormulaC39H36N12
Molecular Weight672.80 g/mol
Exact Mass672.32
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESc1ccc(CN(Cc2ccccn2)c2nc(N(Cc3ccccn3)Cc3ccccn3)nc(N(Cc3ccccn3)Cc3ccccn3)n2)nc1
InChIInChI=1S/C39H36N12/c1-7-19-40-31(13-1)25-49(26-32-14-2-8-20-41-32)37-46-38(50(27-33-15-3-9-21-42-33)28-34-16-4-10-22-43-34)48-39(47-37)51(29-35-17-5-11-23-44-35)30-36-18-6-12-24-45-36/h1-24H,25-30H2
InChIKeyQSWZEJFYRGTSKE-UHFFFAOYSA-N
XLogP5.86
TPSA125.73 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
CID 5519
2,4,6-Tris(2'-pyridyl)-1,3,5-triazine
CID 77258
1,6-Bis(4-(pyridin-2-yl)piperazin-1-yl)hexane
CID 11524350
2,4,6-Tris(4-pyridyl)-1,3,5-triazine
CID 317666
N-cyano-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-2-carboximidamide
CID 56971262
1-Phenyl-4-(6-(4-(pyridin-2-yl)piperazin-1-yl)hexyl)piperazine
CID 11704191
2-Methyl-4-(4-methylpiperazin-1-yl)-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine
CID 138501606
Tris[2,2'-bipyridine]ruthenium dichloride
CID 84353
4-Pyridin-3-yl-2-pyridin-4-yl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 3431450
4-(4-Methylpiperazin-1-yl)-2-pyridin-3-yl-6-pyridin-4-ylpyrimidine
CID 3608410
N,N-diethyl-2,6-dipyridin-2-ylpyrimidin-4-amine
CID 4101317
4-(4-Methylpiperazin-1-yl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidine
CID 4348221

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine (CID 91480322) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine is c1ccc(CN(Cc2ccccn2)c2nc(N(Cc3ccccn3)Cc3ccccn3)nc(N(Cc3ccccn3)Cc3ccccn3)n2)nc1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QSWZEJFYRGTSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N12/c1-7-19-40-31(13-1)25-49(26-32-14-2-8-20-41-32)37-46-38(50(27-33-15-3-9-21-42-33)28-34-16-4-10-22-43-34)48-39(47-37)51(29-35-17-5-11-23-44-35)30-36-18-6-12-24-45-36/h1-24H,25-30H2.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 672.80 g/mol, XLogP of 5.86, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91480322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).