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

C41H45F6N4O7PZn2 — CID 139157497

IUPACdizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(CN(CCOc2ccccc2)Cc2ccccn2)c([O-])c(CN(CCOc2ccccc2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/C37H40N4O3.2C2H4O2.F6P.2Zn/c1-30-24-31(26-40(28-33-12-8-10-18-38-33)20-22-43-35-14-4-2-5-15-35)37(42)32(25-30)27-41(29-34-13-9-11-19-39-34)21-23-44-36-16-6-3-7-17-36;2*1-2(3)4;1-7(2,3,4,5)6;;/h2-19,24-25,42H,20-23,26-29H2,1H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3
InChIKeyAJLRBOHBMRXWHS-UHFFFAOYSA-K
MW981.57 g/mol
LogP6.91
Rot. Bonds16

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

dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate (PubChem CID 139157497) has the molecular formula C41H45F6N4O7PZn2 and a molecular weight of 981.57 g/mol. Its IUPAC name is dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate.

Molecular Properties

Compound Namedizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate
PubChem CID139157497
Molecular FormulaC41H45F6N4O7PZn2
Molecular Weight981.57 g/mol
Exact Mass978.15
IUPAC Namedizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(CN(CCOc2ccccc2)Cc2ccccn2)c([O-])c(CN(CCOc2ccccc2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/C37H40N4O3.2C2H4O2.F6P.2Zn/c1-30-24-31(26-40(28-33-12-8-10-18-38-33)20-22-43-35-14-4-2-5-15-35)37(42)32(25-30)27-41(29-34-13-9-11-19-39-34)21-23-44-36-16-6-3-7-17-36;2*1-2(3)4;1-7(2,3,4,5)6;;/h2-19,24-25,42H,20-23,26-29H2,1H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3
InChIKeyAJLRBOHBMRXWHS-UHFFFAOYSA-K
XLogP6.91
TPSA154.04 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.57
LogP ≤ 56.91
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

Dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139157496
Dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenolate;diacetate;hexafluorophosphate
CID 139157498
Bis(2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-6-methoxy-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-1-olate);bis(vanadium)
CID 139164658
ZINC;4-[2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]ethyl]morpholine;diacetate
CID 139239395
9-[2,7-ditert-butyl-9-(6-oxo-10H-isochromeno[4,3-b]pyridin-10-id-9-yl)xanthen-9-yl]-10H-isochromeno[4,3-b]pyridin-10-id-6-one;platinum(2+)
CID 140824159
2-[2-[[(S)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]-(2-methanidyloxy-2-oxoethyl)amino]ethyl-[(2-methanidyloxyphenyl)-pyridin-2-ylmethyl]amino]acetic acid;manganese
CID 155766865
Copper;bis(7-[[6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methoxy]chromen-2-one);dichlorocopper
CID 162299780
ZINC;4-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6-dipyridin-2-ylpyridine;diacetate
CID 72700753
Copper;4-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6-dipyridin-2-ylpyridine;diacetate
CID 72700754
5,20-bis[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene
CID 176457215

Frequently Asked Questions

What is the IUPAC name of dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate?
The IUPAC name of dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate (CID 139157497) is dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate.
What is the SMILES notation for dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate?
The canonical SMILES for dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate is CC(=O)[O-].CC(=O)[O-].Cc1cc(CN(CCOc2ccccc2)Cc2ccccn2)c([O-])c(CN(CCOc2ccccc2)Cc2ccccn2)c1.F[P-](F)(F)(F)(F)F.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate?
The InChIKey is AJLRBOHBMRXWHS-UHFFFAOYSA-K. The full InChI is InChI=1S/C37H40N4O3.2C2H4O2.F6P.2Zn/c1-30-24-31(26-40(28-33-12-8-10-18-38-33)20-22-43-35-14-4-2-5-15-35)37(42)32(25-30)27-41(29-34-13-9-11-19-39-34)21-23-44-36-16-6-3-7-17-36;2*1-2(3)4;1-7(2,3,4,5)6;;/h2-19,24-25,42H,20-23,26-29H2,1H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3.
What are the key properties of dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate?
dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate has a molecular weight of 981.57 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;4-methyl-2,6-bis[[2-phenoxyethyl(pyridin-2-ylmethyl)amino]methyl]phenolate;diacetate;hexafluorophosphate is sourced from PubChem (CID 139157497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).