bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)

C32H36N8Ni2 — CID 139071886

IUPACbis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)
SMILESC(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Ni+2].[Ni+2]
InChIInChI=1S/2C16H18N4.2Ni/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;;/h2*3-6,9-12,15-16H,1-2,7-8H2;;/q2*-2;2*+2/b2*19-11+,20-12+;;/t2*15-,16-;;/m00../s1
InChIKeyWMEOWLPKCZOWIW-WJQZWRABSA-N
MW650.08 g/mol
LogP4.90
Rot. Bonds8

About bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)

bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine) (PubChem CID 139071886) has the molecular formula C32H36N8Ni2 and a molecular weight of 650.08 g/mol. Its IUPAC name is bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine).

Molecular Properties

Compound Namebis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)
PubChem CID139071886
Molecular FormulaC32H36N8Ni2
Molecular Weight650.08 g/mol
Exact Mass648.18
IUPAC Namebis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)
SMILESC(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Ni+2].[Ni+2]
InChIInChI=1S/2C16H18N4.2Ni/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;;/h2*3-6,9-12,15-16H,1-2,7-8H2;;/q2*-2;2*+2/b2*19-11+,20-12+;;/t2*15-,16-;;/m00../s1
InChIKeyWMEOWLPKCZOWIW-WJQZWRABSA-N
XLogP4.90
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.08
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(manganese(2+));N-methyl-1-pyrrol-1-id-2-ylmethanimine;1-(5-methylpyrrol-1-id-2-yl)-N-propan-2-ylmethanimine;N-propan-2-yl-1-pyrrol-1-id-2-ylethanimine;N-propan-2-yl-1-[5-(trifluoromethyl)pyrrol-1-id-2-yl]methanimine;1-pyrrol-1-id-2-yl-N-(trifluoromethyl)methanimine;2,2,2-trifluoro-N-propan-2-yl-1-pyrrol-1-id-2-ylethanimine
CID 159230764
2-[1-(dimethylamino)-5-[1-(dimethylamino)-5-[1-(dimethylamino)-5-[1-(dimethylamino)pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]pyrrol-2-yl]-5-[1-(dimethylamino)pyrrol-2-yl]-N,N-dimethylpyrrol-1-amine
CID 122393617
benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)
CID 139063490
Bis[N,N'-bis[(1H-pyrrol-2-yl)methylene]cyclohexane-1,2-diamine]titanium(IV) tetrahydrofuran solvate
CID 139074360
(1R*,2S*)-N,N'-Bis[(E)-1H-pyrrol-2-ylmethylidene]cyclohexane-1,2-diamine monohydrate
CID 139084971
Bis{2-[(phenylimino)ethyl]-1H-pyrrol-1-ido-\ kappa^2^N,N'}nickel(II)
CID 168307969
CID 168334707
CID 168334707
4-(1-octan-2-ylpyrrol-2-yl)-17-(1-octyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16-tetrakis(1-octylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene
CID 22960260
4-(1-methyl-3H-pyrrol-1-ium-2-yl)-5,10,11,16,17-pentakis(1-methylpyrrol-2-yl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,6,8,12,14-hexaene
CID 22960262
2,5-Bis(5-methylpyrrol-1-id-2-yl)pyrrol-1-ide;2,5-dimethylpyrrol-1-ide;bis(iridium(3+));2-methyl-5-pyrrol-1-id-2-ylpyrrol-1-ide;bis(pyridine)
CID 57895711
platinum(2+);1-pyrrol-1-id-2-yl-N-[2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine
CID 59254130
cobalt(2+);1-pyrrol-1-id-2-yl-N-[2-(1-pyrrol-1-id-2-ylethylideneamino)phenyl]ethanimine
CID 59537034

Frequently Asked Questions

What is the IUPAC name of bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)?
The IUPAC name of bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine) (CID 139071886) is bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine).
What is the SMILES notation for bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)?
The canonical SMILES for bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine) is C(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.C(=N/[C@H]1CCCC[C@@H]1/N=C/c1ccc[n-]1)\c1ccc[n-]1.[Ni+2].[Ni+2].
What is the InChIKey of bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)?
The InChIKey is WMEOWLPKCZOWIW-WJQZWRABSA-N. The full InChI is InChI=1S/2C16H18N4.2Ni/c2*1-2-8-16(20-12-14-6-4-10-18-14)15(7-1)19-11-13-5-3-9-17-13;;/h2*3-6,9-12,15-16H,1-2,7-8H2;;/q2*-2;2*+2/b2*19-11+,20-12+;;/t2*15-,16-;;/m00../s1.
What are the key properties of bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine)?
bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine) has a molecular weight of 650.08 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nickel(2+));bis(1-pyrrol-1-id-2-yl-N-[(1S,2S)-2-(pyrrol-1-id-2-ylmethylideneamino)cyclohexyl]methanimine) is sourced from PubChem (CID 139071886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).