dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate

C36H36ClF6N6O5PZn2 — CID 139169050

IUPACdizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.[O-]c1c(CN(Cc2ccccn2)Cc2ccccn2)cc(Cl)cc1CN(Cc1ccccn1)Cc1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/C32H31ClN6O.2C2H4O2.F6P.2Zn/c33-27-17-25(19-38(21-28-9-1-5-13-34-28)22-29-10-2-6-14-35-29)32(40)26(18-27)20-39(23-30-11-3-7-15-36-30)24-31-12-4-8-16-37-31;2*1-2(3)4;1-7(2,3,4,5)6;;/h1-18,40H,19-24H2;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3
InChIKeyFQHQRNLPDVBZGK-UHFFFAOYSA-K
MW943.92 g/mol
LogP6.29
Rot. Bonds12

About dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate

dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate (PubChem CID 139169050) has the molecular formula C36H36ClF6N6O5PZn2 and a molecular weight of 943.92 g/mol. Its IUPAC name is dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate.

Molecular Properties

Compound Namedizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
PubChem CID139169050
Molecular FormulaC36H36ClF6N6O5PZn2
Molecular Weight943.92 g/mol
Exact Mass940.07
IUPAC Namedizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.[O-]c1c(CN(Cc2ccccn2)Cc2ccccn2)cc(Cl)cc1CN(Cc1ccccn1)Cc1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/C32H31ClN6O.2C2H4O2.F6P.2Zn/c33-27-17-25(19-38(21-28-9-1-5-13-34-28)22-29-10-2-6-14-35-29)32(40)26(18-27)20-39(23-30-11-3-7-15-36-30)24-31-12-4-8-16-37-31;2*1-2(3)4;1-7(2,3,4,5)6;;/h1-18,40H,19-24H2;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3
InChIKeyFQHQRNLPDVBZGK-UHFFFAOYSA-K
XLogP6.29
TPSA161.36 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.92
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 101461061
1-[5-chloro-2-hydroxy-3-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]ethanone
CID 62051425
zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
CID 90472653
N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate
CID 139057937
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
4-chloro-2,6-bis[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 139202506
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 135458070
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
hydroperoxyethane;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(2+);hexafluorophosphate
CID 11330851
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531

Frequently Asked Questions

What is the IUPAC name of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate?
The IUPAC name of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate (CID 139169050) is dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate.
What is the SMILES notation for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate?
The canonical SMILES for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate is CC(=O)[O-].CC(=O)[O-].F[P-](F)(F)(F)(F)F.[O-]c1c(CN(Cc2ccccn2)Cc2ccccn2)cc(Cl)cc1CN(Cc1ccccn1)Cc1ccccn1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate?
The InChIKey is FQHQRNLPDVBZGK-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H31ClN6O.2C2H4O2.F6P.2Zn/c33-27-17-25(19-38(21-28-9-1-5-13-34-28)22-29-10-2-6-14-35-29)32(40)26(18-27)20-39(23-30-11-3-7-15-36-30)24-31-12-4-8-16-37-31;2*1-2(3)4;1-7(2,3,4,5)6;;/h1-18,40H,19-24H2;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3.
What are the key properties of dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate?
dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate has a molecular weight of 943.92 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate is sourced from PubChem (CID 139169050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).