dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate

C81H69B4F16N15Zn2 — CID 139087936

IUPACdizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate
SMILESC(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.C(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.C(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/3C25H20N4.3C2H3N.4BF4.2Zn/c3*1-3-15-26-24(5-1)18-28-22-11-7-20(8-12-22)17-21-9-13-23(14-10-21)29-19-25-6-2-4-16-27-25;3*1-2-3;4*2-1(3,4)5;;/h3*1-16,18-19H,17H2;3*1H3;;;;;;/q;;;;;;4*-1;2*+2/b3*28-18-,29-19?;;;;;;;;;
InChIKeyKVXCUUZPQUMNJR-JBTJAZGLSA-N
MW1730.54 g/mol
LogP23.49
Rot. Bonds18

About dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate

dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate (PubChem CID 139087936) has the molecular formula C81H69B4F16N15Zn2 and a molecular weight of 1730.54 g/mol. Its IUPAC name is dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate.

Molecular Properties

Compound Namedizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate
PubChem CID139087936
Molecular FormulaC81H69B4F16N15Zn2
Molecular Weight1730.54 g/mol
Exact Mass1727.46
IUPAC Namedizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate
SMILESC(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.C(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.C(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/3C25H20N4.3C2H3N.4BF4.2Zn/c3*1-3-15-26-24(5-1)18-28-22-11-7-20(8-12-22)17-21-9-13-23(14-10-21)29-19-25-6-2-4-16-27-25;3*1-2-3;4*2-1(3,4)5;;/h3*1-16,18-19H,17H2;3*1H3;;;;;;/q;;;;;;4*-1;2*+2/b3*28-18-,29-19?;;;;;;;;;
InChIKeyKVXCUUZPQUMNJR-JBTJAZGLSA-N
XLogP23.49
TPSA222.87 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.54
LogP ≤ 523.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tris(2-pyridin-2-ylpyridine);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 72192756
5,10,15,20-Tetrakis(2,3,5,6-tetrafluoro-4-pyridin-2-ylphenyl)porphyrin
CID 88038683
2-[5-(1,6-Dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,3-dimethylpyridin-1-ium-2-yl)-2-methylphenyl]-1,3-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium
CID 157781487
2-[3-[3,5-Bis(trifluoromethyl)phenyl]-2,4-difluoro-5-methylbenzene-6-id-1-yl]-5-methylpyridine;2-[2,4-difluoro-3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;tetrakis(iridium);2-[3-(3-isocyanophenyl)benzene-6-id-1-yl]pyridine;2-(3-pyridin-3-ylbenzene-6-id-1-yl)pyridine
CID 157955838
1-(3-Butyl-2-fluorobenzene-6-id-1-yl)isoquinoline;1-(3-butyl-2-methylbenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157959648
1-(4-Fluorobenzene-6-id-1-yl)isoquinoline;2-(4-fluorobenzene-6-id-1-yl)pyridine;heptakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(2-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158147643
2-fluoro-4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;2-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;3-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;5-[2-(6-methyl-2-pyridinyl)-3-pyridinyl]-1H-isoindole;5-[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole
CID 158326137
5-Butyl-2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(3-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(4-butylphenyl)-4-fluorobenzene-6-id-1-yl]-5-methylpyridine;2-[3-(3-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]-5-methylpyridine;pentakis(iridium);2-[3-(4-methylphenyl)benzene-6-id-1-yl]-5-pentylpyridine
CID 158399993
2-[3-(3-Butylphenyl)benzene-6-id-1-yl]pyridine;2-[2,4-difluoro-3-[3-methyl-5-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-5-methylpyridine;2-(2-fluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(4-fluoro-2-methylbenzene-6-id-1-yl)pyridine;octakis(iridium)
CID 158582657
5-[2-[3-[2-[6-(4-Fluorobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-methylphenyl]phenyl]-4-(4-phenylphenyl)-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;5-[2-[3-[2-[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-methylphenyl]phenyl]-4-(4-phenylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(iridium)
CID 158583116
Cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-6-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-yl-3-(trifluoromethyl)pyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine
CID 158614159
Iridium(3+);methane;tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);2-[3-(trifluoromethyl)phenyl]pyridine
CID 158766917

Frequently Asked Questions

What is the IUPAC name of dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate?
The IUPAC name of dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate (CID 139087936) is dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate.
What is the SMILES notation for dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate?
The canonical SMILES for dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate is C(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.C(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.C(=Nc1ccc(Cc2ccc(/N=C\c3ccccn3)cc2)cc1)c1ccccn1.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate?
The InChIKey is KVXCUUZPQUMNJR-JBTJAZGLSA-N. The full InChI is InChI=1S/3C25H20N4.3C2H3N.4BF4.2Zn/c3*1-3-15-26-24(5-1)18-28-22-11-7-20(8-12-22)17-21-9-13-23(14-10-21)29-19-25-6-2-4-16-27-25;3*1-2-3;4*2-1(3,4)5;;/h3*1-16,18-19H,17H2;3*1H3;;;;;;/q;;;;;;4*-1;2*+2/b3*28-18-,29-19?;;;;;;;;;.
What are the key properties of dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate?
dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate has a molecular weight of 1730.54 g/mol, XLogP of 23.49, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tris(acetonitrile);tris(1-pyridin-2-yl-N-[4-[[4-(pyridin-2-ylmethylideneamino)phenyl]methyl]phenyl]methanimine);tetratetrafluoroborate is sourced from PubChem (CID 139087936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).