tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate

C42H48N18O6 — CID 139144279

IUPACtris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate
SMILESNc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.O.O.O.O.O.O
InChIInChI=1S/3C14H12N6.6H2O/c3*15-13-18-12(19-14(16)20-13)11-3-1-9(2-4-11)10-5-7-17-8-6-10;;;;;;/h3*1-8H,(H4,15,16,18,19,20);6*1H2
InChIKeyBEXXFPXCERWNJS-UHFFFAOYSA-N
MW900.97 g/mol
LogP0.35
Rot. Bonds6

About tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate

tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate (PubChem CID 139144279) has the molecular formula C42H48N18O6 and a molecular weight of 900.97 g/mol. Its IUPAC name is tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate.

Molecular Properties

Compound Nametris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate
PubChem CID139144279
Molecular FormulaC42H48N18O6
Molecular Weight900.97 g/mol
Exact Mass900.40
IUPAC Nametris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate
SMILESNc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.O.O.O.O.O.O
InChIInChI=1S/3C14H12N6.6H2O/c3*15-13-18-12(19-14(16)20-13)11-3-1-9(2-4-11)10-5-7-17-8-6-10;;;;;;/h3*1-8H,(H4,15,16,18,19,20);6*1H2
InChIKeyBEXXFPXCERWNJS-UHFFFAOYSA-N
XLogP0.35
TPSA499.80 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.97
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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Related Compounds

6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine
CID 139144277
4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 22352251
2-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 13339933
2,4,6-tripyridin-4-ylpyrimidine
CID 46317152
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 121289840
formamide;6-phenyl-1,3,5-triazine-2,4-diamine
CID 90097398
2,4,6-tris(3,5-dipyridin-4-ylphenyl)-1,3,5-triazine
CID 102332851
4-(2-pyridin-4-ylpyrimidin-5-yl)aniline
CID 22416326
gold;4-pyridin-4-ylpyridine
CID 159917709
2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 165168331
2-(4-pyridin-2-ylphenyl)-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine
CID 122427629
2-chloro-4-phenyl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 142751330

Frequently Asked Questions

What is the IUPAC name of tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate?
The IUPAC name of tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate (CID 139144279) is tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate.
What is the SMILES notation for tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate?
The canonical SMILES for tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate is Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.Nc1nc(N)nc(-c2ccc(-c3ccncc3)cc2)n1.O.O.O.O.O.O.
What is the InChIKey of tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate?
The InChIKey is BEXXFPXCERWNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H12N6.6H2O/c3*15-13-18-12(19-14(16)20-13)11-3-1-9(2-4-11)10-5-7-17-8-6-10;;;;;;/h3*1-8H,(H4,15,16,18,19,20);6*1H2.
What are the key properties of tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate?
tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate has a molecular weight of 900.97 g/mol, XLogP of 0.35, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-(4-pyridin-4-ylphenyl)-1,3,5-triazine-2,4-diamine);hexahydrate is sourced from PubChem (CID 139144279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).