dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate

C75H63Cl4N15O25Zn2 — CID 75731947

IUPACdizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate
SMILESC[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2]
InChIInChI=1S/3C25H21N5O3.4ClHO4.2Zn/c3*1-18(20-6-9-22(10-7-20)30(31)32)27-15-21-8-11-23(16-28-21)33-17-19-5-12-25(29-14-19)24-4-2-3-13-26-24;4*2-1(3,4)5;;/h3*2-16,18H,17H2,1H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b3*27-15+;;;;;;/t3*18-;;;;;;/m111....../s1
InChIKeyFDPQOAIJPAJPPC-XOXBZSBISA-J
MW1847.00 g/mol
LogP-3.41
Rot. Bonds24

About dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate

dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate (PubChem CID 75731947) has the molecular formula C75H63Cl4N15O25Zn2 and a molecular weight of 1847.00 g/mol. Its IUPAC name is dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate.

Molecular Properties

Compound Namedizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate
PubChem CID75731947
Molecular FormulaC75H63Cl4N15O25Zn2
Molecular Weight1847.00 g/mol
Exact Mass1841.15
IUPAC Namedizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate
SMILESC[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2]
InChIInChI=1S/3C25H21N5O3.4ClHO4.2Zn/c3*1-18(20-6-9-22(10-7-20)30(31)32)27-15-21-8-11-23(16-28-21)33-17-19-5-12-25(29-14-19)24-4-2-3-13-26-24;4*2-1(3,4)5;;/h3*2-16,18H,17H2,1H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b3*27-15+;;;;;;/t3*18-;;;;;;/m111....../s1
InChIKeyFDPQOAIJPAJPPC-XOXBZSBISA-J
XLogP-3.41
TPSA679.16 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001847.00
LogP ≤ 5-3.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(1S)-1-[4-[(4-nitrophenyl)methoxy]phenyl]propan-1-ol
CID 78933303
methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 158098146
1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
N-[(1R)-1-phenyl-2-[(6-pyrazin-2-yl-3-pyridinyl)methoxy]ethyl]-1-pyridin-2-ylmethanimine
CID 75731939
N-[[5-[(4-methylsulfonylphenyl)methoxy]-2-pyridinyl]methylidene]hydroxylamine
CID 137199426
1-[4-[(4-nitrophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126218574
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
(4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
CID 139254268
N-[(1S)-1-naphthalen-2-ylethyl]-1-pyridin-2-ylmethanimine
CID 100979851
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine
CID 102025564

Frequently Asked Questions

What is the IUPAC name of dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate?
The IUPAC name of dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate (CID 75731947) is dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate.
What is the SMILES notation for dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate?
The canonical SMILES for dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate is C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.C[C@@H](/N=C/c1ccc(OCc2ccc(-c3ccccn3)nc2)cn1)c1ccc([N+](=O)[O-])cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate?
The InChIKey is FDPQOAIJPAJPPC-XOXBZSBISA-J. The full InChI is InChI=1S/3C25H21N5O3.4ClHO4.2Zn/c3*1-18(20-6-9-22(10-7-20)30(31)32)27-15-21-8-11-23(16-28-21)33-17-19-5-12-25(29-14-19)24-4-2-3-13-26-24;4*2-1(3,4)5;;/h3*2-16,18H,17H2,1H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b3*27-15+;;;;;;/t3*18-;;;;;;/m111....../s1.
What are the key properties of dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate?
dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate has a molecular weight of 1847.00 g/mol, XLogP of -3.41, 24 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tris(N-[(1R)-1-(4-nitrophenyl)ethyl]-1-[5-[(6-pyridin-2-yl-3-pyridinyl)methoxy]-2-pyridinyl]methanimine);tetraperchlorate is sourced from PubChem (CID 75731947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).