zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate

C62H68N4O4Zn — CID 58444935

About zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate

zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate (PubChem CID 58444935) has the molecular formula C62H68N4O4Zn and a molecular weight of 998.64 g/mol. Its IUPAC name is zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate.

Molecular Properties

• Compound Name: zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
• PubChem CID: 58444935
• Molecular Formula: C62H68N4O4Zn
• Molecular Weight: 998.64 g/mol
• Exact Mass: 996.45
• IUPAC Name: zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
• SMILES: CC1=N/C(=C\c2[n-]c(C)c(C(=O)OC3C(C)CC(C)CC3C)c2-c2ccccc2)c2ccccc21.CC1=N/C(=C\c2[n-]c(C)c(COOC3C(C)CC(C)CC3C)c2-c2ccccc2)c2ccccc21.[Zn+2]
• InChI: InChI=1S/C31H35N2O2.C31H34N2O2.Zn/c1-19-15-20(2)31(21(3)16-19)35-34-18-27-23(5)33-29(30(27)24-11-7-6-8-12-24)17-28-26-14-10-9-13-25(26)22(4)32-28;1-18-15-19(2)30(20(3)16-18)35-31(34)28-22(5)33-27(29(28)23-11-7-6-8-12-23)17-26-25-14-10-9-13-24(25)21(4)32-26;/h6-14,17,19-21,31H,15-16,18H2,1-5H3;6-14,17-20,30H,15-16H2,1-5H3,(H,32,33,34);/q-1;;+2/p-1/b28-17-
• InChIKey: GUQNEUWSFOKYRZ-QRPNAIHSSA-M
• XLogP: 14.62
• TPSA: 97.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.64
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?

The IUPAC name of zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate (CID 58444935) is zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate.

What is the SMILES notation for zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?

The canonical SMILES for zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate is CC1=N/C(=C\c2[n-]c(C)c(C(=O)OC3C(C)CC(C)CC3C)c2-c2ccccc2)c2ccccc21.CC1=N/C(=C\c2[n-]c(C)c(COOC3C(C)CC(C)CC3C)c2-c2ccccc2)c2ccccc21.[Zn+2].

What is the InChIKey of zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?

The InChIKey is GUQNEUWSFOKYRZ-QRPNAIHSSA-M. The full InChI is InChI=1S/C31H35N2O2.C31H34N2O2.Zn/c1-19-15-20(2)31(21(3)16-19)35-34-18-27-23(5)33-29(30(27)24-11-7-6-8-12-24)17-28-26-14-10-9-13-25(26)22(4)32-28;1-18-15-19(2)30(20(3)16-18)35-31(34)28-22(5)33-27(29(28)23-11-7-6-8-12-23)17-26-25-14-10-9-13-24(25)21(4)32-26;/h6-14,17,19-21,31H,15-16,18H2,1-5H3;6-14,17-20,30H,15-16H2,1-5H3,(H,32,33,34);/q-1;;+2/p-1/b28-17-;;.

What are the key properties of zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?

zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate has a molecular weight of 998.64 g/mol, XLogP of 14.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;(3Z)-1-methyl-3-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]isoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate is sourced from PubChem (CID 58444935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).