nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride

C78H45ClEuN12Na9O27S9- — CID 157204713

IUPACnonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride
SMILESO=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.O=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.O=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.[Cl-].[Eu].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C26H18N4O9S3.ClH.Eu.9Na/c3*31-36-38-40-20-7-1-17(2-8-20)24-25(18-3-9-21(10-4-18)41-39-37-32)29-30-26(28-24)23-15-19(13-14-27-23)16-5-11-22(12-6-16)42(33,34)35;;;;;;;;;;;/h3*1-15,31-32H,(H,33,34,35);1H;;;;;;;;;;/q;;;;;9*+1/p-10
InChIKeyQRYPXSQIMVNYPA-UHFFFAOYSA-D
MW2265.20 g/mol
LogP-20.06
Rot. Bonds33

About nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride

nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride (PubChem CID 157204713) has the molecular formula C78H45ClEuN12Na9O27S9- and a molecular weight of 2265.20 g/mol. Its IUPAC name is nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride.

Molecular Properties

Compound Namenonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride
PubChem CID157204713
Molecular FormulaC78H45ClEuN12Na9O27S9-
Molecular Weight2265.20 g/mol
Exact Mass2263.80
IUPAC Namenonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride
SMILESO=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.O=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.O=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.[Cl-].[Eu].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/3C26H18N4O9S3.ClH.Eu.9Na/c3*31-36-38-40-20-7-1-17(2-8-20)24-25(18-3-9-21(10-4-18)41-39-37-32)29-30-26(28-24)23-15-19(13-14-27-23)16-5-11-22(12-6-16)42(33,34)35;;;;;;;;;;;/h3*1-15,31-32H,(H,33,34,35);1H;;;;;;;;;;/q;;;;;9*+1/p-10
InChIKeyQRYPXSQIMVNYPA-UHFFFAOYSA-D
XLogP-20.06
TPSA575.40 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds33
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002265.20
LogP ≤ 5-20.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride?
The IUPAC name of nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride (CID 157204713) is nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride.
What is the SMILES notation for nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride?
The canonical SMILES for nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride is O=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.O=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.O=S(=O)([O-])c1ccc(-c2ccnc(-c3nnc(-c4ccc(SOO[O-])cc4)c(-c4ccc(SOO[O-])cc4)n3)c2)cc1.[Cl-].[Eu].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride?
The InChIKey is QRYPXSQIMVNYPA-UHFFFAOYSA-D. The full InChI is InChI=1S/3C26H18N4O9S3.ClH.Eu.9Na/c3*31-36-38-40-20-7-1-17(2-8-20)24-25(18-3-9-21(10-4-18)41-39-37-32)29-30-26(28-24)23-15-19(13-14-27-23)16-5-11-22(12-6-16)42(33,34)35;;;;;;;;;;;/h3*1-15,31-32H,(H,33,34,35);1H;;;;;;;;;;/q;;;;;9*+1/p-10.
What are the key properties of nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride?
nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride has a molecular weight of 2265.20 g/mol, XLogP of -20.06, 33 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for nonasodium;tris(4-[2-[5,6-bis(4-oxidoperoxysulfanylphenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]benzenesulfonate);europium;chloride is sourced from PubChem (CID 157204713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).