acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline

C89H75BrF9N7O18Pd — CID 159003661

IUPACacetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline
SMILESC=Cc1ccncc1.CC(=O)O.CC(=O)O.COC(=O)c1cc(/C=C/c2ccncc2)cc(C(=O)OC)c1.COC(=O)c1cc(Br)cc(C(=O)OC)c1.Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(/C=C/c2ccncc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)c1cc(/C=C/c2ccncc2)cc(C(=O)O)c1.[Pd]
InChIInChI=1S/C29H19F6N3O2.C17H15NO4.C15H11NO4.C10H9BrO4.C7H6F3N.C7H7N.2C2H4O2.Pd/c30-28(31,32)22-3-1-5-24(16-22)37-26(39)20-13-19(8-7-18-9-11-36-12-10-18)14-21(15-20)27(40)38-25-6-2-4-23(17-25)29(33,34)35;1-21-16(19)14-9-13(10-15(11-14)17(20)22-2)4-3-12-5-7-18-8-6-12;17-14(18)12-7-11(8-13(9-12)15(19)20)2-1-10-3-5-16-6-4-10;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;8-7(9,10)5-2-1-3-6(11)4-5;1-2-7-3-5-8-6-4-7;2*1-2(3)4;/h1-17H,(H,37,39)(H,38,40);3-11H,1-2H3;1-9H,(H,17,18)(H,19,20);3-5H,1-2H3;1-4H,11H2;2-6H,1H2;2*1H3,(H,3,4);/b8-7+;4-3+;2-1+;;;;;;
InChIKeyNJHXKDVYJZLPMJ-OAGOWYLHSA-N
MW1887.92 g/mol
LogP19.48
Rot. Bonds17

About acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline

acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline (PubChem CID 159003661) has the molecular formula C89H75BrF9N7O18Pd and a molecular weight of 1887.92 g/mol. Its IUPAC name is acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Nameacetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline
PubChem CID159003661
Molecular FormulaC89H75BrF9N7O18Pd
Molecular Weight1887.92 g/mol
Exact Mass1885.32
IUPAC Nameacetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline
SMILESC=Cc1ccncc1.CC(=O)O.CC(=O)O.COC(=O)c1cc(/C=C/c2ccncc2)cc(C(=O)OC)c1.COC(=O)c1cc(Br)cc(C(=O)OC)c1.Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(/C=C/c2ccncc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)c1cc(/C=C/c2ccncc2)cc(C(=O)O)c1.[Pd]
InChIInChI=1S/C29H19F6N3O2.C17H15NO4.C15H11NO4.C10H9BrO4.C7H6F3N.C7H7N.2C2H4O2.Pd/c30-28(31,32)22-3-1-5-24(16-22)37-26(39)20-13-19(8-7-18-9-11-36-12-10-18)14-21(15-20)27(40)38-25-6-2-4-23(17-25)29(33,34)35;1-21-16(19)14-9-13(10-15(11-14)17(20)22-2)4-3-12-5-7-18-8-6-12;17-14(18)12-7-11(8-13(9-12)15(19)20)2-1-10-3-5-16-6-4-10;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;8-7(9,10)5-2-1-3-6(11)4-5;1-2-7-3-5-8-6-4-7;2*1-2(3)4;/h1-17H,(H,37,39)(H,38,40);3-11H,1-2H3;1-9H,(H,17,18)(H,19,20);3-5H,1-2H3;1-4H,11H2;2-6H,1H2;2*1H3,(H,3,4);/b8-7+;4-3+;2-1+;;;;;;
InChIKeyNJHXKDVYJZLPMJ-OAGOWYLHSA-N
XLogP19.48
TPSA390.18 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001887.92
LogP ≤ 519.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline with MolForge

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Related Compounds

5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 159860628
sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 160604637

Frequently Asked Questions

What is the IUPAC name of acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline?
The IUPAC name of acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline (CID 159003661) is acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline.
What is the SMILES notation for acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline?
The canonical SMILES for acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline is C=Cc1ccncc1.CC(=O)O.CC(=O)O.COC(=O)c1cc(/C=C/c2ccncc2)cc(C(=O)OC)c1.COC(=O)c1cc(Br)cc(C(=O)OC)c1.Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)c1cc(/C=C/c2ccncc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)c1cc(/C=C/c2ccncc2)cc(C(=O)O)c1.[Pd].
What is the InChIKey of acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline?
The InChIKey is NJHXKDVYJZLPMJ-OAGOWYLHSA-N. The full InChI is InChI=1S/C29H19F6N3O2.C17H15NO4.C15H11NO4.C10H9BrO4.C7H6F3N.C7H7N.2C2H4O2.Pd/c30-28(31,32)22-3-1-5-24(16-22)37-26(39)20-13-19(8-7-18-9-11-36-12-10-18)14-21(15-20)27(40)38-25-6-2-4-23(17-25)29(33,34)35;1-21-16(19)14-9-13(10-15(11-14)17(20)22-2)4-3-12-5-7-18-8-6-12;17-14(18)12-7-11(8-13(9-12)15(19)20)2-1-10-3-5-16-6-4-10;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;8-7(9,10)5-2-1-3-6(11)4-5;1-2-7-3-5-8-6-4-7;2*1-2(3)4;/h1-17H,(H,37,39)(H,38,40);3-11H,1-2H3;1-9H,(H,17,18)(H,19,20);3-5H,1-2H3;1-4H,11H2;2-6H,1H2;2*1H3,(H,3,4);/b8-7+;4-3+;2-1+;;;;;;.
What are the key properties of acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline?
acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline has a molecular weight of 1887.92 g/mol, XLogP of 19.48, 17 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline is sourced from PubChem (CID 159003661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).