cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone

C38H57CoN2O3- — CID 11039541

IUPACcobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone
SMILESCC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.C[C-]=O.[Co]
InChIInChI=1S/C36H54N2O2.C2H3O.Co/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2-3;/h17-22,29-30,37-38H,13-16H2,1-12H3;1H3;/q;-1;/b23-21-,24-22-;;/t29-,30-;;/m0../s1
InChIKeyLTWXJUHQVUUXAB-YEGUONHPSA-N
MW648.82 g/mol
LogP8.41
Rot. Bonds4

About cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone

cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone (PubChem CID 11039541) has the molecular formula C38H57CoN2O3- and a molecular weight of 648.82 g/mol. Its IUPAC name is cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone.

Molecular Properties

Compound Namecobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone
PubChem CID11039541
Molecular FormulaC38H57CoN2O3-
Molecular Weight648.82 g/mol
Exact Mass648.37
IUPAC Namecobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone
SMILESCC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.C[C-]=O.[Co]
InChIInChI=1S/C36H54N2O2.C2H3O.Co/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2-3;/h17-22,29-30,37-38H,13-16H2,1-12H3;1H3;/q;-1;/b23-21-,24-22-;;/t29-,30-;;/m0../s1
InChIKeyLTWXJUHQVUUXAB-YEGUONHPSA-N
XLogP8.41
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone?
The IUPAC name of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone (CID 11039541) is cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone.
What is the SMILES notation for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone?
The canonical SMILES for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone is CC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.C[C-]=O.[Co].
What is the InChIKey of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone?
The InChIKey is LTWXJUHQVUUXAB-YEGUONHPSA-N. The full InChI is InChI=1S/C36H54N2O2.C2H3O.Co/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-2-3;/h17-22,29-30,37-38H,13-16H2,1-12H3;1H3;/q;-1;/b23-21-,24-22-;;/t29-,30-;;/m0../s1.
What are the key properties of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone?
cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone has a molecular weight of 648.82 g/mol, XLogP of 8.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;ethanone is sourced from PubChem (CID 11039541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).