cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione

C42H44CoN2O4 — CID 10963540

IUPACcobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
SMILESCC(=O)/C(=C\N[C@@H](c1ccccc1)[C@@H](N/C=C(\C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C42H44N2O4.Co/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40,43-44H,1-8H3;/b35-23+,36-24+;/t39-,40-;/m0./s1
InChIKeyKKCIKZXUKHOLHL-FFHSHHMFSA-N
MW699.76 g/mol
LogP8.21
Rot. Bonds13

About cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione

cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione (PubChem CID 10963540) has the molecular formula C42H44CoN2O4 and a molecular weight of 699.76 g/mol. Its IUPAC name is cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione.

Molecular Properties

Compound Namecobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
PubChem CID10963540
Molecular FormulaC42H44CoN2O4
Molecular Weight699.76 g/mol
Exact Mass699.26
IUPAC Namecobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
SMILESCC(=O)/C(=C\N[C@@H](c1ccccc1)[C@@H](N/C=C(\C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co]
InChIInChI=1S/C42H44N2O4.Co/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40,43-44H,1-8H3;/b35-23+,36-24+;/t39-,40-;/m0./s1
InChIKeyKKCIKZXUKHOLHL-FFHSHHMFSA-N
XLogP8.21
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.76
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione with MolForge

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Related Compounds

3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt
CID 11284567
2-methyl-3-[[(1R,2R)-2-[[3-methyl-1,4-dioxo-1-(2,4,6-trimethylphenyl)but-2-en-2-yl]amino]-1,2-diphenylethyl]amino]-4-oxo-4-(2,4,6-trimethylphenyl)but-2-enal
CID 135467002
cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 146157585
3,3-diphenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 3112974
(3S)-3-(4-methylphenyl)-3-phenyl-1-(2,4,6-trimethylphenyl)propan-1-one
CID 2249230
N-(2-hydroxy-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 43416361
2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 18915759
N-(2-chloro-2-phenylethyl)-2,4,6-trimethylbenzamide
CID 114295626
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
diphenyl-bis(2,4,6-trimethylbenzoyl)phosphanium
CID 69491265
(E)-3-deuterio-3-phenyl-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 135060925

Frequently Asked Questions

What is the IUPAC name of cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The IUPAC name of cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione (CID 10963540) is cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione.
What is the SMILES notation for cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The canonical SMILES for cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione is CC(=O)/C(=C\N[C@@H](c1ccccc1)[C@@H](N/C=C(\C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Co].
What is the InChIKey of cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
The InChIKey is KKCIKZXUKHOLHL-FFHSHHMFSA-N. The full InChI is InChI=1S/C42H44N2O4.Co/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40,43-44H,1-8H3;/b35-23+,36-24+;/t39-,40-;/m0./s1.
What are the key properties of cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione?
cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione has a molecular weight of 699.76 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;(2E)-2-[[[(1S,2S)-2-[[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]amino]-1,2-diphenylethyl]amino]methylidene]-1-(2,4,6-trimethylphenyl)butane-1,3-dione is sourced from PubChem (CID 10963540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).