dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)

C148H200N10O12Pd2Zn2 — CID 139127919

IUPACdizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)
SMILESCC(C)(C)C1=C/C(=C/[N-]c2ccncc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/[N-]c2ccncc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.CC(C)(C)c1cc(/C=N/c2cc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.[Pd+2].[Pd+2].[Zn+2].[Zn+2]
InChIInChI=1S/C66H90N4O4.2C35H47N3O2.4C3H6O.2Pd.2Zn/c1-59(2,3)43-25-39(55(71)47(29-43)63(13,14)15)35-67-51-33-53(69-37-41-27-45(61(7,8)9)31-49(57(41)73)65(19,20)21)54(70-38-42-28-46(62(10,11)12)32-50(58(42)74)66(22,23)24)34-52(51)68-36-40-26-44(60(4,5)6)30-48(56(40)72)64(16,17)18;2*1-32(2,3)24-15-22(30(39)26(17-24)34(7,8)9)19-37-28-13-14-36-21-29(28)38-20-23-16-25(33(4,5)6)18-27(31(23)40)35(10,11)12;4*1-3(2)4;;;;/h25-38,71-74H,1-24H3;2*13-21H,1-12H3,(H2,36,37,38,39,40);4*1-2H3;;;;/q;;;;;;;4*+2/p-8/b67-35+,68-36+,69-37+,70-38+;;;;;;;;;;
InChIKeyFUYZDGPQGJMJEW-SIJMBEJASA-F
MW2654.91 g/mol
LogP35.57
Rot. Bonds16

About dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)

dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one) (PubChem CID 139127919) has the molecular formula C148H200N10O12Pd2Zn2 and a molecular weight of 2654.91 g/mol. Its IUPAC name is dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one).

Molecular Properties

Compound Namedizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)
PubChem CID139127919
Molecular FormulaC148H200N10O12Pd2Zn2
Molecular Weight2654.91 g/mol
Exact Mass2649.20
IUPAC Namedizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)
SMILESCC(C)(C)C1=C/C(=C/[N-]c2ccncc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/[N-]c2ccncc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.CC(C)(C)c1cc(/C=N/c2cc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.[Pd+2].[Pd+2].[Zn+2].[Zn+2]
InChIInChI=1S/C66H90N4O4.2C35H47N3O2.4C3H6O.2Pd.2Zn/c1-59(2,3)43-25-39(55(71)47(29-43)63(13,14)15)35-67-51-33-53(69-37-41-27-45(61(7,8)9)31-49(57(41)73)65(19,20)21)54(70-38-42-28-46(62(10,11)12)32-50(58(42)74)66(22,23)24)34-52(51)68-36-40-26-44(60(4,5)6)30-48(56(40)72)64(16,17)18;2*1-32(2,3)24-15-22(30(39)26(17-24)34(7,8)9)19-37-28-13-14-36-21-29(28)38-20-23-16-25(33(4,5)6)18-27(31(23)40)35(10,11)12;4*1-3(2)4;;;;/h25-38,71-74H,1-24H3;2*13-21H,1-12H3,(H2,36,37,38,39,40);4*1-2H3;;;;/q;;;;;;;4*+2/p-8/b67-35+,68-36+,69-37+,70-38+;;;;;;;;;;
InChIKeyFUYZDGPQGJMJEW-SIJMBEJASA-F
XLogP35.57
TPSA368.92 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002654.91
LogP ≤ 535.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one) with MolForge

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Related Compounds

dizinc;acetonitrile;bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(3-[(2R)-1-methylpyrrolidin-2-yl]pyridine)
CID 139127793
dizinc;2-tert-butyl-6-[[2,4,5-tris[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 139127794
zinc;[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-quinolin-8-ylazanide;2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate
CID 139131610
tBu-Ni-tBu-Ni-Bip
CID 139168364
Tetrazinc;bis(2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(dichloromethane);tetrakis(diphenyl(pyridin-3-yl)phosphane)
CID 139151730

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)?
The IUPAC name of dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one) (CID 139127919) is dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one).
What is the SMILES notation for dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)?
The canonical SMILES for dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one) is CC(C)(C)C1=C/C(=C/[N-]c2ccncc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.CC(C)(C)C1=C/C(=C/[N-]c2ccncc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])C(=O)C(C(C)(C)C)=C1.CC(C)(C)c1cc(/C=N/c2cc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.[Pd+2].[Pd+2].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)?
The InChIKey is FUYZDGPQGJMJEW-SIJMBEJASA-F. The full InChI is InChI=1S/C66H90N4O4.2C35H47N3O2.4C3H6O.2Pd.2Zn/c1-59(2,3)43-25-39(55(71)47(29-43)63(13,14)15)35-67-51-33-53(69-37-41-27-45(61(7,8)9)31-49(57(41)73)65(19,20)21)54(70-38-42-28-46(62(10,11)12)32-50(58(42)74)66(22,23)24)34-52(51)68-36-40-26-44(60(4,5)6)30-48(56(40)72)64(16,17)18;2*1-32(2,3)24-15-22(30(39)26(17-24)34(7,8)9)19-37-28-13-14-36-21-29(28)38-20-23-16-25(33(4,5)6)18-27(31(23)40)35(10,11)12;4*1-3(2)4;;;;/h25-38,71-74H,1-24H3;2*13-21H,1-12H3,(H2,36,37,38,39,40);4*1-2H3;;;;/q;;;;;;;4*+2/p-8/b67-35+,68-36+,69-37+,70-38+;;;;;;;;;;.
What are the key properties of dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one)?
dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one) has a molecular weight of 2654.91 g/mol, XLogP of 35.57, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2,4-ditert-butyl-6-[[4-[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]azanidyl-3-pyridinyl]iminomethyl]phenolate);2,4-ditert-butyl-6-[[2,4,5-tris[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;bis(palladium(2+));tetrakis(propan-2-one) is sourced from PubChem (CID 139127919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).