benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate

C102H106N24Ni6O10 — CID 139152973

IUPACbenzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate
SMILESC/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(\C)[O-])n1.CCOCC.CCOCC.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C10H8N3.4C9H11N3O2.3C6H6.2C4H10O.6Ni/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;4*1-6(13)10-8-4-3-5-9(12-8)11-7(2)14;3*1-2-4-6-5-3-1;2*1-3-5-4-2;;;;;;/h4*1-8H;4*3-5H,1-2H3,(H2,10,11,12,13,14);3*1-6H;2*3-4H2,1-2H3;;;;;;/q4*-1;;;;;;;;;;6*+2/p-8
InChIKeyHBUPSZPUBYSBRN-UHFFFAOYSA-F
MW2180.29 g/mol
LogP17.99
Rot. Bonds20

About benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate

benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate (PubChem CID 139152973) has the molecular formula C102H106N24Ni6O10 and a molecular weight of 2180.29 g/mol. Its IUPAC name is benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate.

Molecular Properties

Compound Namebenzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate
PubChem CID139152973
Molecular FormulaC102H106N24Ni6O10
Molecular Weight2180.29 g/mol
Exact Mass2174.46
IUPAC Namebenzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate
SMILESC/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(\C)[O-])n1.CCOCC.CCOCC.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/4C10H8N3.4C9H11N3O2.3C6H6.2C4H10O.6Ni/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;4*1-6(13)10-8-4-3-5-9(12-8)11-7(2)14;3*1-2-4-6-5-3-1;2*1-3-5-4-2;;;;;;/h4*1-8H;4*3-5H,1-2H3,(H2,10,11,12,13,14);3*1-6H;2*3-4H2,1-2H3;;;;;;/q4*-1;;;;;;;;;;6*+2/p-8
InChIKeyHBUPSZPUBYSBRN-UHFFFAOYSA-F
XLogP17.99
TPSA512.90 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002180.29
LogP ≤ 517.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate with MolForge

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Related Compounds

hexakis(dipyridin-2-ylazanide);bis(lanthanum(3+))
CID 139175842
tetrakis(dipyridin-2-ylazanide);tetraphenylboranuide;tungsten;tungsten(2+)
CID 139127430
N-(2,6-diethylphenyl)-1-pyridin-2-ylethanimine;nickel(2+)
CID 158562372
2-ethoxy-6-[(E)-pyridin-2-yliminomethyl]phenol
CID 135515677
4-ethoxy-1-pyridin-2-ylbutan-1-one
CID 45074562
methyl (1E)-N-pyridin-2-ylethanimidate
CID 14952135
N'-(4-ethoxyphenyl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]pyridine-2-carboximidamide
CID 135602458
bis(cerium(3+));tetrakis(dipyridin-2-ylazanide);bis((Z)-N-pyridin-2-ylpyridin-1-id-2-imine)
CID 139126164
ethanol;oxygen(2-);pyridine-2,6-dicarboxylate;2-pyridin-2-ylpyridine;vanadium(4+)
CID 139080605
ethoxyethane benzoate
CID 22178435
ethyl pyridine-2-carboxylate
CID 17307
dichloromethane;tetrakis(dipyridin-2-ylazanide);oxygen(2-);tris(trifluoromethanesulfonate);tungsten
CID 139186252

Frequently Asked Questions

What is the IUPAC name of benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate?
The IUPAC name of benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate (CID 139152973) is benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate.
What is the SMILES notation for benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate?
The canonical SMILES for benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate is C/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(/C)[O-])n1.C/C([O-])=N/c1cccc(/N=C(\C)[O-])n1.CCOCC.CCOCC.[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccc([N-]c2ccccn2)nc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate?
The InChIKey is HBUPSZPUBYSBRN-UHFFFAOYSA-F. The full InChI is InChI=1S/4C10H8N3.4C9H11N3O2.3C6H6.2C4H10O.6Ni/c4*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;4*1-6(13)10-8-4-3-5-9(12-8)11-7(2)14;3*1-2-4-6-5-3-1;2*1-3-5-4-2;;;;;;/h4*1-8H;4*3-5H,1-2H3,(H2,10,11,12,13,14);3*1-6H;2*3-4H2,1-2H3;;;;;;/q4*-1;;;;;;;;;;6*+2/p-8.
What are the key properties of benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate?
benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate has a molecular weight of 2180.29 g/mol, XLogP of 17.99, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tetrakis(dipyridin-2-ylazanide);ethoxyethane;hexakis(nickel(2+));tris(N-[6-[(Z)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate);N-[6-[(E)-1-oxidoethylideneamino]-2-pyridinyl]ethanimidate is sourced from PubChem (CID 139152973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).