N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride

C111H162ClN2O12Pd- — CID 160873553

IUPACN-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride
SMILESC(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C(Cl)CCc1ccccc1.O=C1C(Cc2ccccc2)C(c2ccccc2)N1Cc1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C36H40O5.C23H21NO.C14H13N.C9H9ClO.C8H16O5.10C2H6.CH3.Pd/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28;25-23-21(16-18-10-4-1-5-11-18)22(20-14-8-3-9-15-20)24(23)17-19-12-6-2-7-13-19;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6(10)8(12)7(11)5(3-9)13-4;10*1-2;;/h3-22,32-36H,2,23-27H2,1H3;1-15,21-22H,16-17H2;1-11H,12H2;1-5H,6-7H2;4-12H,2-3H2,1H3;10*1-2H3;1H3;/q;;;;;;;;;;;;;;;-1;/b;;15-11+;;;;;;;;;;;;;;/t32?,33-,34+,35-,36-;;;;4-,5+,6-,7+,8+;;;;;;;;;;;;/m1...0............/s1
InChIKeyNJGIJITXUZRQKY-NHGIERJSSA-N
MW1858.39 g/mol
LogP26.40
Rot. Bonds27

About N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride

N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride (PubChem CID 160873553) has the molecular formula C111H162ClN2O12Pd- and a molecular weight of 1858.39 g/mol. Its IUPAC name is N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride.

Molecular Properties

Compound NameN-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride
PubChem CID160873553
Molecular FormulaC111H162ClN2O12Pd-
Molecular Weight1858.39 g/mol
Exact Mass1856.09
IUPAC NameN-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride
SMILESC(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C(Cl)CCc1ccccc1.O=C1C(Cc2ccccc2)C(c2ccccc2)N1Cc1ccccc1.[CH3-].[Pd]
InChIInChI=1S/C36H40O5.C23H21NO.C14H13N.C9H9ClO.C8H16O5.10C2H6.CH3.Pd/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28;25-23-21(16-18-10-4-1-5-11-18)22(20-14-8-3-9-15-20)24(23)17-19-12-6-2-7-13-19;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6(10)8(12)7(11)5(3-9)13-4;10*1-2;;/h3-22,32-36H,2,23-27H2,1H3;1-15,21-22H,16-17H2;1-11H,12H2;1-5H,6-7H2;4-12H,2-3H2,1H3;10*1-2H3;1H3;/q;;;;;;;;;;;;;;;-1;/b;;15-11+;;;;;;;;;;;;;;/t32?,33-,34+,35-,36-;;;;4-,5+,6-,7+,8+;;;;;;;;;;;;/m1...0............/s1
InChIKeyNJGIJITXUZRQKY-NHGIERJSSA-N
XLogP26.40
TPSA186.04 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.39
LogP ≤ 526.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-phenylmethanimine;ethane;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;4-methylbenzenesulfonic acid
CID 90940896
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde;(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 88606195
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-yl] acetate
CID 10260214
methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate
CID 23572770
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride?
The IUPAC name of N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride (CID 160873553) is N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride.
What is the SMILES notation for N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride?
The canonical SMILES for N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride is C(=N/Cc1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C(Cl)CCc1ccccc1.O=C1C(Cc2ccccc2)C(c2ccccc2)N1Cc1ccccc1.[CH3-].[Pd].
What is the InChIKey of N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride?
The InChIKey is NJGIJITXUZRQKY-NHGIERJSSA-N. The full InChI is InChI=1S/C36H40O5.C23H21NO.C14H13N.C9H9ClO.C8H16O5.10C2H6.CH3.Pd/c1-2-32-34(38-24-29-17-9-4-10-18-29)36(40-26-31-21-13-6-14-22-31)35(39-25-30-19-11-5-12-20-30)33(41-32)27-37-23-28-15-7-3-8-16-28;25-23-21(16-18-10-4-1-5-11-18)22(20-14-8-3-9-15-20)24(23)17-19-12-6-2-7-13-19;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;10-9(11)7-6-8-4-2-1-3-5-8;1-2-4-6(10)8(12)7(11)5(3-9)13-4;10*1-2;;/h3-22,32-36H,2,23-27H2,1H3;1-15,21-22H,16-17H2;1-11H,12H2;1-5H,6-7H2;4-12H,2-3H2,1H3;10*1-2H3;1H3;/q;;;;;;;;;;;;;;;-1;/b;;15-11+;;;;;;;;;;;;;;/t32?,33-,34+,35-,36-;;;;4-,5+,6-,7+,8+;;;;;;;;;;;;/m1...0............/s1.
What are the key properties of N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride?
N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride has a molecular weight of 1858.39 g/mol, XLogP of 26.40, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenylmethanimine;carbanide;1,3-dibenzyl-4-phenylazetidin-2-one;ethane;(2S,3R,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4R,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;palladium;3-phenylpropanoyl chloride is sourced from PubChem (CID 160873553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).