tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)

C136H96N16O16Zn4 — CID 139186062

IUPACtetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C34H25N4O4.4Zn/c4*1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2;;;;/h4*3-20H,1-2H3,(H-,35,36,37,38,39,40);;;;/q4*-1;4*+2/p-4
InChIKeySLPQBTGPXSJMAL-UHFFFAOYSA-J
MW2471.92 g/mol
LogP22.55
Rot. Bonds28

About tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)

tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate) (PubChem CID 139186062) has the molecular formula C136H96N16O16Zn4 and a molecular weight of 2471.92 g/mol. Its IUPAC name is tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate).

Molecular Properties

Compound Nametetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)
PubChem CID139186062
Molecular FormulaC136H96N16O16Zn4
Molecular Weight2471.92 g/mol
Exact Mass2464.44
IUPAC Nametetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.[Zn+2].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/4C34H25N4O4.4Zn/c4*1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2;;;;/h4*3-20H,1-2H3,(H-,35,36,37,38,39,40);;;;/q4*-1;4*+2/p-4
InChIKeySLPQBTGPXSJMAL-UHFFFAOYSA-J
XLogP22.55
TPSA422.08 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002471.92
LogP ≤ 522.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

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CID 174031227
ethene;4-methoxycarbonylbenzenecarboperoxoic acid
CID 87669855
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CID 19938676
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
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iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
methyl 1,5-benzothiazepine-7-carboxylate
CID 152596688
CID 67391169
CID 67391169
CID 131861804
CID 131861804
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173

Frequently Asked Questions

What is the IUPAC name of tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)?
The IUPAC name of tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate) (CID 139186062) is tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate).
What is the SMILES notation for tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)?
The canonical SMILES for tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate) is COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4ccc(C(=O)OC)cc4)[n-]3)[n-]2)cc1.[Zn+2].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)?
The InChIKey is SLPQBTGPXSJMAL-UHFFFAOYSA-J. The full InChI is InChI=1S/4C34H25N4O4.4Zn/c4*1-41-33(39)23-11-7-21(8-12-23)31(27-5-3-19-35-27)29-17-15-25(37-29)26-16-18-30(38-26)32(28-6-4-20-36-28)22-9-13-24(14-10-22)34(40)42-2;;;;/h4*3-20H,1-2H3,(H-,35,36,37,38,39,40);;;;/q4*-1;4*+2/p-4.
What are the key properties of tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate)?
tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate) has a molecular weight of 2471.92 g/mol, XLogP of 22.55, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrazinc;tetrakis(methyl 4-[(Z)-[5-[5-[(Z)-(4-methoxycarbonylphenyl)-pyrrol-2-ylidenemethyl]pyrrol-1-id-2-yl]pyrrol-1-id-2-yl]-pyrrol-2-ylidenemethyl]benzoate) is sourced from PubChem (CID 139186062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).