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

C70H82N8O4Zn2 — CID 139127794

IUPACdizinc;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
SMILESCC(C)(C)c1cccc(/C=N/c2cc(/N=C/c3cccc(C(C)(C)C)c3[O-])c(/N=C/c3cccc(C(C)(C)C)c3[O-])cc2/N=C/c2cccc(C(C)(C)C)c2[O-])c1[O-].CN1CCC[C@@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.[Zn+2].[Zn+2]
InChIInChI=1S/C50H58N4O4.2C10H14N2.2Zn/c1-47(2,3)35-21-13-17-31(43(35)55)27-51-39-25-41(53-29-33-19-15-23-37(45(33)57)49(7,8)9)42(54-30-34-20-16-24-38(46(34)58)50(10,11)12)26-40(39)52-28-32-18-14-22-36(44(32)56)48(4,5)6;2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;;/h13-30,55-58H,1-12H3;2*2,4,6,8,10H,3,5,7H2,1H3;;/q;;;2*+2/p-4/b51-27+,52-28+,53-29+,54-30+;;;;/t;2*10-;;/m.10../s1
InChIKeyDIZGYQGRHFOLRH-XTYUBGJCSA-J
MW1230.26 g/mol
LogP13.86
Rot. Bonds10

About 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

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 (PubChem CID 139127794) has the molecular formula C70H82N8O4Zn2 and a molecular weight of 1230.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedizinc;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
PubChem CID139127794
Molecular FormulaC70H82N8O4Zn2
Molecular Weight1230.26 g/mol
Exact Mass1226.50
IUPAC Namedizinc;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
SMILESCC(C)(C)c1cccc(/C=N/c2cc(/N=C/c3cccc(C(C)(C)C)c3[O-])c(/N=C/c3cccc(C(C)(C)C)c3[O-])cc2/N=C/c2cccc(C(C)(C)C)c2[O-])c1[O-].CN1CCC[C@@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.[Zn+2].[Zn+2]
InChIInChI=1S/C50H58N4O4.2C10H14N2.2Zn/c1-47(2,3)35-21-13-17-31(43(35)55)27-51-39-25-41(53-29-33-19-15-23-37(45(33)57)49(7,8)9)42(54-30-34-20-16-24-38(46(34)58)50(10,11)12)26-40(39)52-28-32-18-14-22-36(44(32)56)48(4,5)6;2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;;/h13-30,55-58H,1-12H3;2*2,4,6,8,10H,3,5,7H2,1H3;;/q;;;2*+2/p-4/b51-27+,52-28+,53-29+,54-30+;;;;/t;2*10-;;/m.10../s1
InChIKeyDIZGYQGRHFOLRH-XTYUBGJCSA-J
XLogP13.86
TPSA173.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.26
LogP ≤ 513.86
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'}

Analyze 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 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;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
(salen)Zn(py)
CID 139128919
ZINC;2-[[2-[(2-oxido-3-phenylphenyl)methylideneamino]phenyl]iminomethyl]-6-phenylphenolate;pyridine
CID 139159422
tBu-Ni-tBu-Ni-Bip
CID 139168364
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)
CID 139189754
dizinc;bis(2,6-di(propan-2-yl)phenolate);[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-(pyridin-2-ylmethyl)azanide;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-(pyridin-2-ylmethylimino)pent-2-en-2-yl]azanide
CID 168305778
Hexazinc;hexakis(2-tert-butyl-6-[[2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(tripyridin-3-ylphosphane)
CID 168305780
potassium;pyridin-2-ylmethanolate;(4R,9R)-14,16,22,24-tetratert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene;(4S,9S)-14,16,22,24-tetratert-butyl-19-(pyridin-2-ylmethoxy)-18,20-dioxa-3,10-diaza-19-indatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12(17),13,15,22,24-octaene
CID 161366920
ethane;2-[N-[2-[1-(2-hydroxyphenyl)ethylideneamino]cyclopentyl]-C-methylcarbonimidoyl]phenol;2-[N-[3-[1-(2-hydroxyphenyl)ethylideneamino]-2,3-dimethylbutan-2-yl]-C-methylcarbonimidoyl]phenol;2-[N-[2-[1-(2-hydroxyphenyl)ethylideneamino]phenyl]-C-methylcarbonimidoyl]phenol;3-[[2-[(2-hydroxy-3-pyridinyl)methylideneamino]phenyl]iminomethyl]pyridin-2-ol;iron;methane
CID 162268806
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
Dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene
CID 139201556

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cccc(/C=N/c2cc(/N=C/c3cccc(C(C)(C)C)c3[O-])c(/N=C/c3cccc(C(C)(C)C)c3[O-])cc2/N=C/c2cccc(C(C)(C)C)c2[O-])c1[O-].CN1CCC[C@@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.[Zn+2].[Zn+2].
What is the InChIKey of 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?
The InChIKey is DIZGYQGRHFOLRH-XTYUBGJCSA-J. The full InChI is InChI=1S/C50H58N4O4.2C10H14N2.2Zn/c1-47(2,3)35-21-13-17-31(43(35)55)27-51-39-25-41(53-29-33-19-15-23-37(45(33)57)49(7,8)9)42(54-30-34-20-16-24-38(46(34)58)50(10,11)12)26-40(39)52-28-32-18-14-22-36(44(32)56)48(4,5)6;2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;;/h13-30,55-58H,1-12H3;2*2,4,6,8,10H,3,5,7H2,1H3;;/q;;;2*+2/p-4/b51-27+,52-28+,53-29+,54-30+;;;;/t;2*10-;;/m.10../s1.
What are the key properties of 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?
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 has a molecular weight of 1230.26 g/mol, XLogP of 13.86, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139127794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).