2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine

C45H39N6S3+3 — CID 102593839

IUPAC2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine
SMILESCSc1ccc(/C=C/c2cc[n+](-c3nc(-[n+]4ccc(/C=C/c5ccc(SC)cc5)cc4)nc(-[n+]4ccc(/C=C/c5ccc(SC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C45H39N6S3/c1-52-40-16-10-34(11-17-40)4-7-37-22-28-49(29-23-37)43-46-44(50-30-24-38(25-31-50)8-5-35-12-18-41(53-2)19-13-35)48-45(47-43)51-32-26-39(27-33-51)9-6-36-14-20-42(54-3)21-15-36/h4-33H,1-3H3/q+3/b7-4+,8-5+,9-6+
InChIKeyXUZBJOSEIDTWFM-OTWDQPKHSA-N
MW760.05 g/mol
LogP9.38
Rot. Bonds12

About 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine

2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine (PubChem CID 102593839) has the molecular formula C45H39N6S3+3 and a molecular weight of 760.05 g/mol. Its IUPAC name is 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine
PubChem CID102593839
Molecular FormulaC45H39N6S3+3
Molecular Weight760.05 g/mol
Exact Mass759.24
IUPAC Name2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine
SMILESCSc1ccc(/C=C/c2cc[n+](-c3nc(-[n+]4ccc(/C=C/c5ccc(SC)cc5)cc4)nc(-[n+]4ccc(/C=C/c5ccc(SC)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C45H39N6S3/c1-52-40-16-10-34(11-17-40)4-7-37-22-28-49(29-23-37)43-46-44(50-30-24-38(25-31-50)8-5-35-12-18-41(53-2)19-13-35)48-45(47-43)51-32-26-39(27-33-51)9-6-36-14-20-42(54-3)21-15-36/h4-33H,1-3H3/q+3/b7-4+,8-5+,9-6+
InChIKeyXUZBJOSEIDTWFM-OTWDQPKHSA-N
XLogP9.38
TPSA50.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.05
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Benzylpiperazin-1-yl)-4-(4-methylsulfanylphenyl)-6-pyridin-4-ylpyrimidine
CID 44399353
4-(4-Methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-6-pyridin-4-ylpyrimidine
CID 44399382
2-(4-Methylpiperazin-1-yl)-4-(4-methylsulfanylphenyl)-6-pyridin-4-ylpyrimidine
CID 44399455
2-(2-Methylpiperidin-1-yl)-4-(3-methylsulfanylphenyl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1,3,5-triazine
CID 57761102
2-(3-Methylsulfanylphenyl)-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1,3,5-triazine
CID 57761550
2-Phenyl-4,6-bis[6-[2-phenyl-6-(4-propylsulfanyl-6-pyridin-2-yl-2-pyridinyl)pyrimidin-4-yl]-4-propylsulfanyl-2-pyridinyl]pyrimidine
CID 101233286
4-[2,2-Bis(4-methylsulfanylphenyl)ethenyl]pyrimidine
CID 139095955
Tris((4-methylsulfanylphenyl)boronic acid);tris(1,8-naphthyridine)
CID 139125017
5-Decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine
CID 88656889
5-Decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine
CID 88656899
6-ethyl-2-N-[2-[[4-[[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine
CID 91026175
6-ethyl-2-N-[2-[[4-[[2-[[2-ethyl-6-(4-methylpiperazin-1-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-3-pyridinyl]sulfanyl]phenyl]methylamino]ethyl]-2-N-methyl-4-N-(5-phenylsulfanyl-2-pyridinyl)-1,3,5-triazine-2,4-diamine
CID 91558168

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine (CID 102593839) is 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine is CSc1ccc(/C=C/c2cc[n+](-c3nc(-[n+]4ccc(/C=C/c5ccc(SC)cc5)cc4)nc(-[n+]4ccc(/C=C/c5ccc(SC)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine?
The InChIKey is XUZBJOSEIDTWFM-OTWDQPKHSA-N. The full InChI is InChI=1S/C45H39N6S3/c1-52-40-16-10-34(11-17-40)4-7-37-22-28-49(29-23-37)43-46-44(50-30-24-38(25-31-50)8-5-35-12-18-41(53-2)19-13-35)48-45(47-43)51-32-26-39(27-33-51)9-6-36-14-20-42(54-3)21-15-36/h4-33H,1-3H3/q+3/b7-4+,8-5+,9-6+.
What are the key properties of 2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine?
2,4,6-tris[4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine has a molecular weight of 760.05 g/mol, XLogP of 9.38, 12 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-[(E)-2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium-1-yl]-1,3,5-triazine is sourced from PubChem (CID 102593839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).