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

C62H68N4O4Zn — CID 59502868

IUPACzinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
SMILESCC1=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(C(OO)C3C(C)CC(C)CC3C)c2-c2ccccc2)c2ccccc21.[Zn+2]
InChIInChI=1S/C31H34N2O2.C31H35N2O2.Zn/c1-18-15-19(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;1-18-15-19(2)28(20(3)16-18)31(35-34)29-22(5)33-27(30(29)23-11-7-6-8-12-23)17-26-25-14-10-9-13-24(25)21(4)32-26;/h6-14,17-20,30H,15-16H2,1-5H3,(H,32,33,34);6-14,17-20,28,31,34H,15-16H2,1-5H3;/q;-1;+2/p-1/b;26-17-;
InChIKeyOPUSZDISSRKFEF-KRMICLBSSA-M
MW998.64 g/mol
LogP14.95
Rot. Bonds9

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

zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate (PubChem CID 59502868) has the molecular formula C62H68N4O4Zn and a molecular weight of 998.64 g/mol. Its IUPAC name is zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate.

Molecular Properties

Compound Namezinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
PubChem CID59502868
Molecular FormulaC62H68N4O4Zn
Molecular Weight998.64 g/mol
Exact Mass996.45
IUPAC Namezinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
SMILESCC1=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(C(OO)C3C(C)CC(C)CC3C)c2-c2ccccc2)c2ccccc21.[Zn+2]
InChIInChI=1S/C31H34N2O2.C31H35N2O2.Zn/c1-18-15-19(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;1-18-15-19(2)28(20(3)16-18)31(35-34)29-22(5)33-27(30(29)23-11-7-6-8-12-23)17-26-25-14-10-9-13-24(25)21(4)32-26;/h6-14,17-20,30H,15-16H2,1-5H3,(H,32,33,34);6-14,17-20,28,31,34H,15-16H2,1-5H3;/q;-1;+2/p-1/b;26-17-;
InChIKeyOPUSZDISSRKFEF-KRMICLBSSA-M
XLogP14.95
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.64
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate with MolForge

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Related Compounds

Bis[4-(4-perylen-3-ylbutanoyloxy)butyl] 8-(2,6-dimethylphenyl)-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
CID 164810472
cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[(4-ethoxycarbonyl-3,5-dimethylpyrrol-1-id-2-yl)-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)
CID 169046236
cobalt(2+);bis(2,2,2-trifluoroethyl (5Z)-5-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxycarbonyl)pyrrol-1-id-2-yl]-(2,4,6-trimethylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate)
CID 169046243
zinc;ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-1-id-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate;ethyl 5-[(Z)-[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrrol-2-ylidene]-(4-tert-butylphenyl)methyl]-2,4-dimethylpyrrol-1-ide-3-carboxylate
CID 169046256
4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate
CID 174020674
ethyl 2-[[N-[[3-ethoxycarbonyl-1-(4-methylphenyl)-4,5-diphenylpyrrol-2-yl]methyl]-4-methylanilino]methyl]-1-(4-methylphenyl)-4,5-diphenylpyrrole-3-carboxylate
CID 71507133
Ethyl 1-[4-(4-ethoxycarbonyl-2,3-dimethyl-5-phenylpyrrol-1-yl)phenyl]-4,5-dimethyl-2-phenylpyrrole-3-carboxylate
CID 102185316
ethyl 2-(3-ethoxycarbonyl-4,5-diphenyl-1H-pyrrol-2-yl)-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 139095180
Methyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
CID 139184529
ZINC tetramethyl 2,7,16,21-tetrakis(4-methylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate
CID 139255717
ZINC tetramethyl 2,7,16,21-tetrakis(4-propan-2-ylphenyl)-29,31-diaza-30,32-diazanidaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1(29),2,4,6,8(31),9,11,13,15,17,19,21,23,25,27-pentadecaene-11,12,25,26-tetracarboxylate
CID 139255718
diethyl 2,2-difluoro-6,10-diphenyl-4,12-bis[(E)-2-phenylethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-5,11-dicarboxylate
CID 57385982

Frequently Asked Questions

What is the IUPAC name of zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?
The IUPAC name of zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate (CID 59502868) is zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(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;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?
The canonical SMILES for zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(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(C(OO)C3C(C)CC(C)CC3C)c2-c2ccccc2)c2ccccc21.[Zn+2].
What is the InChIKey of zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?
The InChIKey is OPUSZDISSRKFEF-KRMICLBSSA-M. The full InChI is InChI=1S/C31H34N2O2.C31H35N2O2.Zn/c1-18-15-19(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;1-18-15-19(2)28(20(3)16-18)31(35-34)29-22(5)33-27(30(29)23-11-7-6-8-12-23)17-26-25-14-10-9-13-24(25)21(4)32-26;/h6-14,17-20,30H,15-16H2,1-5H3,(H,32,33,34);6-14,17-20,28,31,34H,15-16H2,1-5H3;/q;-1;+2/p-1/b;26-17-;.
What are the key properties of zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?
zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(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 14.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(1Z)-1-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-3-methylisoindole;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate is sourced from PubChem (CID 59502868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).