bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate

C36H40Cl6N12O5 — CID 139087721

IUPACbis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate
SMILESO.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1.c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1
InChIInChI=1S/2C18H12N6.6ClH.5H2O/c2*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;;;;;;;;;;;/h2*1-12H;6*1H;5*1H2
InChIKeyQTNYMQQSEROLNX-UHFFFAOYSA-N
MW933.51 g/mol
LogP-19.47
Rot. Bonds6

About bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate

bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate (PubChem CID 139087721) has the molecular formula C36H40Cl6N12O5 and a molecular weight of 933.51 g/mol. Its IUPAC name is bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate.

Molecular Properties

Compound Namebis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate
PubChem CID139087721
Molecular FormulaC36H40Cl6N12O5
Molecular Weight933.51 g/mol
Exact Mass930.14
IUPAC Namebis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate
SMILESO.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1.c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1
InChIInChI=1S/2C18H12N6.6ClH.5H2O/c2*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;;;;;;;;;;;/h2*1-12H;6*1H;5*1H2
InChIKeyQTNYMQQSEROLNX-UHFFFAOYSA-N
XLogP-19.47
TPSA319.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500933.51
LogP ≤ 5-19.47
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
Hexakis(ethane-1,2-diamine);hexakis(palladium(2+));tetrakis(2,4,6-tripyridin-4-yl-1,3,5-triazine);dodecanitrate
CID 11982523
Pyridinium tetrachloroantimonate
CID 129656045
Naphthyridinium dichromate
CID 129707107
Bis(5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-1-ium-4-amine);tetrachloride
CID 139054012
trans-Bis(isothiocyanato-kappaN)bis(methanol-kappaO)bis[2,4,6-tri(4-pyridyl)-1,3,5-triazine-kappaN^4^]manganese(II)
CID 139058693
4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trinitrate
CID 139071466
Bis(perchlorato-kappaO)tetrakis[1-(2-pyridyl)-4-(4-pyridylmethyl-kappaN)piperazine]cadmium(II)
CID 139076164
Palladium(2+);tetrakis(6-pyridin-4-yl-1,3,5-triazine-2,4-diamine);ditetrafluoroborate;nonahydrate
CID 139135327
CID 139144272
CID 139144272
Methanol;bis(6-pyridin-4-yl-1,3,5-triazine-2,4-diamine)
CID 139144273
CID 139144274
CID 139144274

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate?
The IUPAC name of bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate (CID 139087721) is bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate.
What is the SMILES notation for bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate?
The canonical SMILES for bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate is O.O.O.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1.c1cc(-c2nc(-c3cc[nH+]cc3)nc(-c3cc[nH+]cc3)n2)cc[nH+]1.
What is the InChIKey of bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate?
The InChIKey is QTNYMQQSEROLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12N6.6ClH.5H2O/c2*1-7-19-8-2-13(1)16-22-17(14-3-9-20-10-4-14)24-18(23-16)15-5-11-21-12-6-15;;;;;;;;;;;/h2*1-12H;6*1H;5*1H2.
What are the key properties of bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate?
bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate has a molecular weight of 933.51 g/mol, XLogP of -19.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-tri(pyridin-1-ium-4-yl)-1,3,5-triazine);hexachloride;pentahydrate is sourced from PubChem (CID 139087721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).