iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline

C35H24FeN6O2S+ — CID 86573747

IUPACiron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline
SMILES[Fe+3].[O-]c1cc2ccccc2cc1/C=N/NC(=S)N/N=C/c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C23H18N4O2S.C12H8N2.Fe/c28-21-11-17-7-3-1-5-15(17)9-19(21)13-24-26-23(30)27-25-14-20-10-16-6-2-4-8-18(16)12-22(20)29;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-14,28-29H,(H2,26,27,30);1-8H;/q;;+3/p-2/b24-13+,25-14+;;
InChIKeyHJJYDJGKPVINTH-XENBWOBTSA-L
MW648.53 g/mol
LogP5.75
Rot. Bonds4

About iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline

iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline (PubChem CID 86573747) has the molecular formula C35H24FeN6O2S+ and a molecular weight of 648.53 g/mol. Its IUPAC name is iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline.

Molecular Properties

Compound Nameiron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline
PubChem CID86573747
Molecular FormulaC35H24FeN6O2S+
Molecular Weight648.53 g/mol
Exact Mass648.10
IUPAC Nameiron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline
SMILES[Fe+3].[O-]c1cc2ccccc2cc1/C=N/NC(=S)N/N=C/c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C23H18N4O2S.C12H8N2.Fe/c28-21-11-17-7-3-1-5-15(17)9-19(21)13-24-26-23(30)27-25-14-20-10-16-6-2-4-8-18(16)12-22(20)29;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-14,28-29H,(H2,26,27,30);1-8H;/q;;+3/p-2/b24-13+,25-14+;;
InChIKeyHJJYDJGKPVINTH-XENBWOBTSA-L
XLogP5.75
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-1-naphthaldehyde 8-quinolinylhydrazone
CID 135425067
1-Hydroxy-2-naphthaldehyde 8-quinolinylhydrazone
CID 135498018
Beryllium, bis(benzo(h)quinolin-10-olato-kappaN1,kappaO10)-, (T-4)-
CID 22596848
Bis(10-hydroxybenzo[H]quinolinato)beryllium
CID 15333273
(1S)-3-(1,10-Phenanthrolin-2-yl)-2'-phenyl-[1,1'-binaphthalen]-2-ol
CID 136672961
[1-(1,10-Phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
CID 142488001
[1-(1,10-Phenanthrolin-2-yl)naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 146653710
[1-(1,10-Phenanthrolin-2-yl)-6-phenylbenzo[k]phenanthridin-7-yl] trifluoromethanesulfonate
CID 171054802
copper; 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573627
nitrooxycerium(2+); 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573656
dioxouranium(2+); 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573681
cobaltous; 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573750

Frequently Asked Questions

What is the IUPAC name of iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline?
The IUPAC name of iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline (CID 86573747) is iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline.
What is the SMILES notation for iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline?
The canonical SMILES for iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline is [Fe+3].[O-]c1cc2ccccc2cc1/C=N/NC(=S)N/N=C/c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline?
The InChIKey is HJJYDJGKPVINTH-XENBWOBTSA-L. The full InChI is InChI=1S/C23H18N4O2S.C12H8N2.Fe/c28-21-11-17-7-3-1-5-15(17)9-19(21)13-24-26-23(30)27-25-14-20-10-16-6-2-4-8-18(16)12-22(20)29;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-14,28-29H,(H2,26,27,30);1-8H;/q;;+3/p-2/b24-13+,25-14+;;.
What are the key properties of iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline?
iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline has a molecular weight of 648.53 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline is sourced from PubChem (CID 86573747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).