zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)

C48H52F6N4Zn — CID 153318032

IUPACzinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)
SMILESCCC1=C(C)/C(=C(\c2ccc(C(F)(F)F)cc2)c2[n-]c(C)c(CC)c2C)N=C1C.CCC1=C(C)/C(=C(\c2ccc(C(F)(F)F)cc2)c2[n-]c(C)c(CC)c2C)N=C1C.[Zn+2]
InChIInChI=1S/2C24H26F3N2.Zn/c2*1-7-19-13(3)22(28-15(19)5)21(23-14(4)20(8-2)16(6)29-23)17-9-11-18(12-10-17)24(25,26)27;/h2*9-12H,7-8H2,1-6H3;/q2*-1;+2/b2*22-21-;
InChIKeyQHOINSIPUHBYPR-RFLAESERSA-N
MW864.35 g/mol
LogP13.60
Rot. Bonds8

About zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)

zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole) (PubChem CID 153318032) has the molecular formula C48H52F6N4Zn and a molecular weight of 864.35 g/mol. Its IUPAC name is zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole).

Molecular Properties

Compound Namezinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)
PubChem CID153318032
Molecular FormulaC48H52F6N4Zn
Molecular Weight864.35 g/mol
Exact Mass862.34
IUPAC Namezinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)
SMILESCCC1=C(C)/C(=C(\c2ccc(C(F)(F)F)cc2)c2[n-]c(C)c(CC)c2C)N=C1C.CCC1=C(C)/C(=C(\c2ccc(C(F)(F)F)cc2)c2[n-]c(C)c(CC)c2C)N=C1C.[Zn+2]
InChIInChI=1S/2C24H26F3N2.Zn/c2*1-7-19-13(3)22(28-15(19)5)21(23-14(4)20(8-2)16(6)29-23)17-9-11-18(12-10-17)24(25,26)27;/h2*9-12H,7-8H2,1-6H3;/q2*-1;+2/b2*22-21-;
InChIKeyQHOINSIPUHBYPR-RFLAESERSA-N
XLogP13.60
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.35
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)?
The IUPAC name of zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole) (CID 153318032) is zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole).
What is the SMILES notation for zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)?
The canonical SMILES for zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole) is CCC1=C(C)/C(=C(\c2ccc(C(F)(F)F)cc2)c2[n-]c(C)c(CC)c2C)N=C1C.CCC1=C(C)/C(=C(\c2ccc(C(F)(F)F)cc2)c2[n-]c(C)c(CC)c2C)N=C1C.[Zn+2].
What is the InChIKey of zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)?
The InChIKey is QHOINSIPUHBYPR-RFLAESERSA-N. The full InChI is InChI=1S/2C24H26F3N2.Zn/c2*1-7-19-13(3)22(28-15(19)5)21(23-14(4)20(8-2)16(6)29-23)17-9-11-18(12-10-17)24(25,26)27;/h2*9-12H,7-8H2,1-6H3;/q2*-1;+2/b2*22-21-;.
What are the key properties of zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole)?
zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole) has a molecular weight of 864.35 g/mol, XLogP of 13.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((2Z)-4-ethyl-2-[(4-ethyl-3,5-dimethylpyrrol-1-id-2-yl)-[4-(trifluoromethyl)phenyl]methylidene]-3,5-dimethylpyrrole) is sourced from PubChem (CID 153318032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).