dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate

C81H72B4F16N12Zn2 — CID 139133322

IUPACdizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate
SMILESCC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.CC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.CC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.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/3C27H24N4.4BF4.2Zn/c3*1-20(26-7-3-5-17-28-26)30-24-13-9-22(10-14-24)19-23-11-15-25(16-12-23)31-21(2)27-8-4-6-18-29-27;4*2-1(3,4)5;;/h3*3-18H,19H2,1-2H3;;;;;;/q;;;4*-1;2*+2/b3*30-20-,31-21?;;;;;;
InChIKeyPVUXUGRFYYIHTK-BBDSIFESSA-N
MW1691.55 g/mol
LogP24.24
Rot. Bonds18

About dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate

dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate (PubChem CID 139133322) has the molecular formula C81H72B4F16N12Zn2 and a molecular weight of 1691.55 g/mol. Its IUPAC name is dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate.

Molecular Properties

Compound Namedizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate
PubChem CID139133322
Molecular FormulaC81H72B4F16N12Zn2
Molecular Weight1691.55 g/mol
Exact Mass1688.47
IUPAC Namedizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate
SMILESCC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.CC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.CC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.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/3C27H24N4.4BF4.2Zn/c3*1-20(26-7-3-5-17-28-26)30-24-13-9-22(10-14-24)19-23-11-15-25(16-12-23)31-21(2)27-8-4-6-18-29-27;4*2-1(3,4)5;;/h3*3-18H,19H2,1-2H3;;;;;;/q;;;4*-1;2*+2/b3*30-20-,31-21?;;;;;;
InChIKeyPVUXUGRFYYIHTK-BBDSIFESSA-N
XLogP24.24
TPSA151.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001691.55
LogP ≤ 524.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 139046353
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CID 139098886
1,3,5-Tris(6-(3-(pyridin-3-yl)phenyl)pyridin-2-yl)benzene
CID 102128661
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CID 91161173
2-[2,5-Diphenyl-4-(6-phenyl-2-pyridinyl)phenyl]-6-phenylpyridine;2-[2,5-diphenyl-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-6-pyridin-2-ylpyridine;2-[3-methyl-5-(trifluoromethyl)phenyl]-6-[4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-2,5-diphenylphenyl]pyridine
CID 91363564
2-[3,5-Bis(trifluoromethyl)phenyl]-4-tert-butylpyridine;2-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyridine;4-tert-butyl-2-(4-fluorophenyl)pyridine;2-(2,4-difluorophenyl)pyridine;1-methyl-3-[4-(trifluoromethyl)phenyl]benzene;2-[3-(trifluoromethyl)phenyl]pyridine
CID 91435354
2-[2,5-Bis(2-methylphenyl)-4-[6-(3-methyl-2-pyridinyl)-2-pyridinyl]phenyl]-6-pyridin-2-ylpyridine;2-[6-[2,5-bis(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)phenyl]-2-pyridinyl]-3-(trifluoromethyl)pyridine;2-[2-(2-methylphenyl)-4-(6-pyridin-2-yl-2-pyridinyl)-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyridin-2-ylpyridine
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CID 132214895
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CID 146899554
2,6-Bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium
CID 147979788

Frequently Asked Questions

What is the IUPAC name of dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate?
The IUPAC name of dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate (CID 139133322) is dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate.
What is the SMILES notation for dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate?
The canonical SMILES for dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate is CC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.CC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.CC(=Nc1ccc(Cc2ccc(/N=C(/C)c3ccccn3)cc2)cc1)c1ccccn1.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(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate?
The InChIKey is PVUXUGRFYYIHTK-BBDSIFESSA-N. The full InChI is InChI=1S/3C27H24N4.4BF4.2Zn/c3*1-20(26-7-3-5-17-28-26)30-24-13-9-22(10-14-24)19-23-11-15-25(16-12-23)31-21(2)27-8-4-6-18-29-27;4*2-1(3,4)5;;/h3*3-18H,19H2,1-2H3;;;;;;/q;;;4*-1;2*+2/b3*30-20-,31-21?;;;;;;.
What are the key properties of dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate?
dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate has a molecular weight of 1691.55 g/mol, XLogP of 24.24, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tris(1-pyridin-2-yl-N-[4-[[4-(1-pyridin-2-ylethylideneamino)phenyl]methyl]phenyl]ethanimine);tetratetrafluoroborate is sourced from PubChem (CID 139133322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).