cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)

C58H58CoF12N4O10 — CID 169046224

IUPACcobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)
SMILESCOc1cc(C)ccc1/C(=C1/N=C(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)=C1C)c1[n-]c(C)c(C(=O)OC(C)C)c1C.COc1cc(C)ccc1/C(=C1/N=C(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)=C1C)c1[n-]c(C)c(C(=O)OC(C)C)c1C.[Co+2]
InChIInChI=1S/2C29H30F6N2O5.Co/c2*1-12(2)41-25(38)20-14(4)23(36-16(20)6)22(18-10-9-13(3)11-19(18)40-8)24-15(5)21(17(7)37-24)26(39)42-27(28(30,31)32)29(33,34)35;/h2*9-12,27H,1-8H3,(H,36,37,38,39);/q;;+2/p-2
InChIKeyYZLXVACEBIGLAP-UHFFFAOYSA-L
MW1258.03 g/mol
LogP13.46
Rot. Bonds14

About cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)

cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) (PubChem CID 169046224) has the molecular formula C58H58CoF12N4O10 and a molecular weight of 1258.03 g/mol. Its IUPAC name is cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate).

Molecular Properties

Compound Namecobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)
PubChem CID169046224
Molecular FormulaC58H58CoF12N4O10
Molecular Weight1258.03 g/mol
Exact Mass1257.33
IUPAC Namecobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)
SMILESCOc1cc(C)ccc1/C(=C1/N=C(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)=C1C)c1[n-]c(C)c(C(=O)OC(C)C)c1C.COc1cc(C)ccc1/C(=C1/N=C(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)=C1C)c1[n-]c(C)c(C(=O)OC(C)C)c1C.[Co+2]
InChIInChI=1S/2C29H30F6N2O5.Co/c2*1-12(2)41-25(38)20-14(4)23(36-16(20)6)22(18-10-9-13(3)11-19(18)40-8)24-15(5)21(17(7)37-24)26(39)42-27(28(30,31)32)29(33,34)35;/h2*9-12,27H,1-8H3,(H,36,37,38,39);/q;;+2/p-2
InChIKeyYZLXVACEBIGLAP-UHFFFAOYSA-L
XLogP13.46
TPSA176.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.03
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)?
The IUPAC name of cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) (CID 169046224) is cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate).
What is the SMILES notation for cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)?
The canonical SMILES for cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) is COc1cc(C)ccc1/C(=C1/N=C(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)=C1C)c1[n-]c(C)c(C(=O)OC(C)C)c1C.COc1cc(C)ccc1/C(=C1/N=C(C)C(C(=O)OC(C(F)(F)F)C(F)(F)F)=C1C)c1[n-]c(C)c(C(=O)OC(C)C)c1C.[Co+2].
What is the InChIKey of cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)?
The InChIKey is YZLXVACEBIGLAP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H30F6N2O5.Co/c2*1-12(2)41-25(38)20-14(4)23(36-16(20)6)22(18-10-9-13(3)11-19(18)40-8)24-15(5)21(17(7)37-24)26(39)42-27(28(30,31)32)29(33,34)35;/h2*9-12,27H,1-8H3,(H,36,37,38,39);/q;;+2/p-2.
What are the key properties of cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)?
cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) has a molecular weight of 1258.03 g/mol, XLogP of 13.46, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(1,1,1,3,3,3-hexafluoropropan-2-yl (5Z)-5-[(3,5-dimethyl-4-propan-2-yloxycarbonylpyrrol-1-id-2-yl)-(2-methoxy-4-methylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate) is sourced from PubChem (CID 169046224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).