bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene

C94H82Co2N6O10 — CID 139195089

IUPACbis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene
SMILESCc1cc(C(=O)/C=C(\[O-])c2ccccc2)c(O)c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1cc(C(=O)/C=C(\[O-])c2ccccc2)c(O)c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1ccccc1.Cc1ccccc1.[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C25H20O5.2C7H8.6C5H5N.2Co/c2*1-16-12-19(23(28)14-21(26)17-8-4-2-5-9-17)25(30)20(13-16)24(29)15-22(27)18-10-6-3-7-11-18;2*1-7-5-3-2-4-6-7;6*1-2-4-6-5-3-1;;/h2*2-15,26,29-30H,1H3;2*2-6H,1H3;6*1-5H;;/q;;;;;;;;;;2*+2/p-4/b2*21-14-,24-15-;;;;;;;;;;
InChIKeyYIVOMSZYEUHAKQ-SJMMXCRSSA-J
MW1573.59 g/mol
LogP16.21
Rot. Bonds12

About bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene

bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene (PubChem CID 139195089) has the molecular formula C94H82Co2N6O10 and a molecular weight of 1573.59 g/mol. Its IUPAC name is bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene.

Molecular Properties

Compound Namebis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene
PubChem CID139195089
Molecular FormulaC94H82Co2N6O10
Molecular Weight1573.59 g/mol
Exact Mass1572.48
IUPAC Namebis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene
SMILESCc1cc(C(=O)/C=C(\[O-])c2ccccc2)c(O)c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1cc(C(=O)/C=C(\[O-])c2ccccc2)c(O)c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1ccccc1.Cc1ccccc1.[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C25H20O5.2C7H8.6C5H5N.2Co/c2*1-16-12-19(23(28)14-21(26)17-8-4-2-5-9-17)25(30)20(13-16)24(29)15-22(27)18-10-6-3-7-11-18;2*1-7-5-3-2-4-6-7;6*1-2-4-6-5-3-1;;/h2*2-15,26,29-30H,1H3;2*2-6H,1H3;6*1-5H;;/q;;;;;;;;;;2*+2/p-4/b2*21-14-,24-15-;;;;;;;;;;
InChIKeyYIVOMSZYEUHAKQ-SJMMXCRSSA-J
XLogP16.21
TPSA278.32 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.59
LogP ≤ 516.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene?
The IUPAC name of bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene (CID 139195089) is bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene.
What is the SMILES notation for bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene?
The canonical SMILES for bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene is Cc1cc(C(=O)/C=C(\[O-])c2ccccc2)c(O)c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1cc(C(=O)/C=C(\[O-])c2ccccc2)c(O)c(/C([O-])=C/C(=O)c2ccccc2)c1.Cc1ccccc1.Cc1ccccc1.[Co+2].[Co+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene?
The InChIKey is YIVOMSZYEUHAKQ-SJMMXCRSSA-J. The full InChI is InChI=1S/2C25H20O5.2C7H8.6C5H5N.2Co/c2*1-16-12-19(23(28)14-21(26)17-8-4-2-5-9-17)25(30)20(13-16)24(29)15-22(27)18-10-6-3-7-11-18;2*1-7-5-3-2-4-6-7;6*1-2-4-6-5-3-1;;/h2*2-15,26,29-30H,1H3;2*2-6H,1H3;6*1-5H;;/q;;;;;;;;;;2*+2/p-4/b2*21-14-,24-15-;;;;;;;;;;.
What are the key properties of bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene?
bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene has a molecular weight of 1573.59 g/mol, XLogP of 16.21, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(2+));bis((Z)-3-[2-hydroxy-5-methyl-3-[(Z)-1-oxido-3-oxo-3-phenylprop-1-enyl]phenyl]-3-oxo-1-phenylprop-1-en-1-olate);hexakis(pyridine);toluene is sourced from PubChem (CID 139195089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).