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

C35H25CeN7O5S-2 — CID 86573656

IUPACcerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline
SMILESO=[N+]([O-])O.[Ce].[O-]c1cc2ccccc2cc1/C=N/NC(=S)N/N=C/c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C23H18N4O2S.C12H8N2.Ce.HNO3/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;;2-1(3)4/h1-14,28-29H,(H2,26,27,30);1-8H;;(H,2,3,4)/p-2/b24-13+,25-14+;;;
InChIKeySPOJRFZWRXCERT-SNUMFRQESA-L
MW795.81 g/mol
LogP5.41
Rot. Bonds4

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

cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline (PubChem CID 86573656) has the molecular formula C35H25CeN7O5S-2 and a molecular weight of 795.81 g/mol. Its IUPAC name is cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline.

Molecular Properties

Compound Namecerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline
PubChem CID86573656
Molecular FormulaC35H25CeN7O5S-2
Molecular Weight795.81 g/mol
Exact Mass795.07
IUPAC Namecerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline
SMILESO=[N+]([O-])O.[Ce].[O-]c1cc2ccccc2cc1/C=N/NC(=S)N/N=C/c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C23H18N4O2S.C12H8N2.Ce.HNO3/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;;2-1(3)4/h1-14,28-29H,(H2,26,27,30);1-8H;;(H,2,3,4)/p-2/b24-13+,25-14+;;;
InChIKeySPOJRFZWRXCERT-SNUMFRQESA-L
XLogP5.41
TPSA184.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.81
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

(1S)-3-(1,10-Phenanthrolin-2-yl)-2'-phenyl-[1,1'-binaphthalen]-2-ol
CID 136672961
copper; 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573627
dioxouranium(2+); 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573681
ferric; 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573747
cobaltous; 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573750
nickelous; 3-[(E)-[[(E)-(3-oxido-2-naphthyl)methyleneamino]carbamothioylhydrazono]methyl]naphthalen-2-olate; 1,10-phenanthroline
CID 86573775
1-(2-Hydroxynaphthalen-1-yl)naphthalen-2-ol;1,10-phenanthroline
CID 139056035
1-[2-(4-Methylphenyl)naphthalen-1-yl]-3-(1,10-phenanthrolin-2-yl)naphthalen-2-ol
CID 139185543
5-[6-Methoxy-5-(2-methoxy-6-quinoxalin-5-ylnaphthalen-1-yl)naphthalen-2-yl]quinoxaline
CID 59815271
1-(1,10-Phenanthrolin-2-yl)naphthalen-2-ol
CID 136094592
9-[8-(3,6-Dihydroxyphenanthren-9-yl)-1,10-phenanthrolin-3-yl]phenanthrene-3,6-diol
CID 155058059
Copper;1,10-phenanthroline;1-(pyridin-2-ylmethyliminomethyl)naphthalen-2-olate;chloride
CID 71476764

Frequently Asked Questions

What is the IUPAC name of cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline?
The IUPAC name of cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline (CID 86573656) is cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline.
What is the SMILES notation for cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline?
The canonical SMILES for cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline is O=[N+]([O-])O.[Ce].[O-]c1cc2ccccc2cc1/C=N/NC(=S)N/N=C/c1cc2ccccc2cc1[O-].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline?
The InChIKey is SPOJRFZWRXCERT-SNUMFRQESA-L. The full InChI is InChI=1S/C23H18N4O2S.C12H8N2.Ce.HNO3/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;;2-1(3)4/h1-14,28-29H,(H2,26,27,30);1-8H;;(H,2,3,4)/p-2/b24-13+,25-14+;;;.
What are the key properties of cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline?
cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline has a molecular weight of 795.81 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;nitric acid;3-[(E)-[[(E)-(3-oxidonaphthalen-2-yl)methylideneamino]carbamothioylhydrazinylidene]methyl]naphthalen-2-olate;1,10-phenanthroline is sourced from PubChem (CID 86573656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).