sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium

C40H30N3NaO9ReS2-4 — CID 161372532

IUPACsodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium
SMILESCc1cc(-c2ccc(SOO[O-])cc2)c2ccc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(C)nc3c2n1.[CH-]=O.[CH-]=O.[CH-]=O.[Na+].[Re].c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H20N2O6S2.C11H9N.3CHO.Na.Re/c1-15-13-23(17-3-7-19(8-4-17)35-34-33-29)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(30,31)32;1-2-4-10(5-3-1)11-6-8-12-9-7-11;3*1-2;;/h3-14,29H,1-2H3,(H,30,31,32);1-9H;3*1H;;/q;;3*-1;+1;/p-2
InChIKeyWIHUBERLRQKNRZ-UHFFFAOYSA-L
MW970.02 g/mol
LogP3.80
Rot. Bonds7

About sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium

sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium (PubChem CID 161372532) has the molecular formula C40H30N3NaO9ReS2-4 and a molecular weight of 970.02 g/mol. Its IUPAC name is sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium.

Molecular Properties

Compound Namesodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium
PubChem CID161372532
Molecular FormulaC40H30N3NaO9ReS2-4
Molecular Weight970.02 g/mol
Exact Mass970.09
IUPAC Namesodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium
SMILESCc1cc(-c2ccc(SOO[O-])cc2)c2ccc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(C)nc3c2n1.[CH-]=O.[CH-]=O.[CH-]=O.[Na+].[Re].c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C26H20N2O6S2.C11H9N.3CHO.Na.Re/c1-15-13-23(17-3-7-19(8-4-17)35-34-33-29)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(30,31)32;1-2-4-10(5-3-1)11-6-8-12-9-7-11;3*1-2;;/h3-14,29H,1-2H3,(H,30,31,32);1-9H;3*1H;;/q;;3*-1;+1;/p-2
InChIKeyWIHUBERLRQKNRZ-UHFFFAOYSA-L
XLogP3.80
TPSA188.60 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.02
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium?
The IUPAC name of sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium (CID 161372532) is sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium.
What is the SMILES notation for sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium?
The canonical SMILES for sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium is Cc1cc(-c2ccc(SOO[O-])cc2)c2ccc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(C)nc3c2n1.[CH-]=O.[CH-]=O.[CH-]=O.[Na+].[Re].c1ccc(-c2ccncc2)cc1.
What is the InChIKey of sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium?
The InChIKey is WIHUBERLRQKNRZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H20N2O6S2.C11H9N.3CHO.Na.Re/c1-15-13-23(17-3-7-19(8-4-17)35-34-33-29)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(30,31)32;1-2-4-10(5-3-1)11-6-8-12-9-7-11;3*1-2;;/h3-14,29H,1-2H3,(H,30,31,32);1-9H;3*1H;;/q;;3*-1;+1;/p-2.
What are the key properties of sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium?
sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium has a molecular weight of 970.02 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[2,9-dimethyl-7-(4-oxidoperoxysulfanylphenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate;methanone;4-phenylpyridine;rhenium is sourced from PubChem (CID 161372532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).