zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate

C60H66N6O4Zn — CID 59502887

IUPACzinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-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)c2ncccc21.CC1=N/C(=C\c2[n-]c(C)c(C(OO)C3C(C)CC(C)CC3C)c2-c2ccccc2)c2ncccc21.[Zn+2]
InChIInChI=1S/C30H33N3O2.C30H34N3O2.Zn/c1-17-14-18(2)29(19(3)15-17)35-30(34)26-21(5)33-24(27(26)22-10-7-6-8-11-22)16-25-28-23(20(4)32-25)12-9-13-31-28;1-17-14-18(2)26(19(3)15-17)30(35-34)27-21(5)33-24(28(27)22-10-7-6-8-11-22)16-25-29-23(20(4)32-25)12-9-13-31-29;/h6-13,16-19,29H,14-15H2,1-5H3,(H,31,32,33,34);6-13,16-19,26,30,34H,14-15H2,1-5H3;/q;-1;+2/p-1/b;25-16-;
InChIKeyVFSLDNZYRKGSFQ-WQCPWGLPSA-M
MW1000.62 g/mol
LogP13.74
Rot. Bonds9

About zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate

zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate (PubChem CID 59502887) has the molecular formula C60H66N6O4Zn and a molecular weight of 1000.62 g/mol. Its IUPAC name is zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate.

Molecular Properties

Compound Namezinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
PubChem CID59502887
Molecular FormulaC60H66N6O4Zn
Molecular Weight1000.62 g/mol
Exact Mass998.44
IUPAC Namezinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-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)c2ncccc21.CC1=N/C(=C\c2[n-]c(C)c(C(OO)C3C(C)CC(C)CC3C)c2-c2ccccc2)c2ncccc21.[Zn+2]
InChIInChI=1S/C30H33N3O2.C30H34N3O2.Zn/c1-17-14-18(2)29(19(3)15-17)35-30(34)26-21(5)33-24(27(26)22-10-7-6-8-11-22)16-25-28-23(20(4)32-25)12-9-13-31-28;1-17-14-18(2)26(19(3)15-17)30(35-34)27-21(5)33-24(28(27)22-10-7-6-8-11-22)16-25-29-23(20(4)32-25)12-9-13-31-29;/h6-13,16-19,29H,14-15H2,1-5H3,(H,31,32,33,34);6-13,16-19,26,30,34H,14-15H2,1-5H3;/q;-1;+2/p-1/b;25-16-;
InChIKeyVFSLDNZYRKGSFQ-WQCPWGLPSA-M
XLogP13.74
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.62
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-ethoxycarbonyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 102037867
Ethyl 3-(2-ethoxycarbonyl-1-phenylindolizin-3-yl)-1-phenylindolizine-2-carboxylate
CID 102443383
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
zinc;(7Z)-5-methyl-7-[[5-methyl-3-phenyl-4-[(2,4,6-trimethylcyclohexyl)peroxymethyl]pyrrol-1-id-2-yl]methylidene]pyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
CID 58444939
4-[(5Z)-5-[1-[5-(3-hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;zinc
CID 59480086
zinc;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
CID 59480094
zinc;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methyl-3a,7a-dihydroisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(3-methylisoindol-1-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate
CID 59480197
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
pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-[5-methyl-3-phenyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-ide-3-carboxylate;zinc
CID 59687740
Ethyl 3-[(1-ethoxycarbonylindolizin-3-yl)-phenylmethyl]indolizine-1-carboxylate
CID 71695698
4-[5-[1-[5-(3-Hydroperoxybut-3-enyl)-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]ethylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]butanoic acid;pyridine-2-carboxylic acid;ZINC
CID 149153895
3-[(8R,9S,10R,13S)-10,13-dimethyl-2,7,8,9,11,12-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;[(3S,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate;[(3R,8R,9S,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,6-dimethylbenzoate
CID 159172407

Frequently Asked Questions

What is the IUPAC name of zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?
The IUPAC name of zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate (CID 59502887) is zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate.
What is the SMILES notation for zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?
The canonical SMILES for zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-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)c2ncccc21.CC1=N/C(=C\c2[n-]c(C)c(C(OO)C3C(C)CC(C)CC3C)c2-c2ccccc2)c2ncccc21.[Zn+2].
What is the InChIKey of zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?
The InChIKey is VFSLDNZYRKGSFQ-WQCPWGLPSA-M. The full InChI is InChI=1S/C30H33N3O2.C30H34N3O2.Zn/c1-17-14-18(2)29(19(3)15-17)35-30(34)26-21(5)33-24(27(26)22-10-7-6-8-11-22)16-25-28-23(20(4)32-25)12-9-13-31-28;1-17-14-18(2)26(19(3)15-17)30(35-34)27-21(5)33-24(28(27)22-10-7-6-8-11-22)16-25-29-23(20(4)32-25)12-9-13-31-29;/h6-13,16-19,29H,14-15H2,1-5H3,(H,31,32,33,34);6-13,16-19,26,30,34H,14-15H2,1-5H3;/q;-1;+2/p-1/b;25-16-;.
What are the key properties of zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate?
zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate has a molecular weight of 1000.62 g/mol, XLogP of 13.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(7Z)-7-[[4-[hydroperoxy-(2,4,6-trimethylcyclohexyl)methyl]-5-methyl-3-phenylpyrrol-1-id-2-yl]methylidene]-5-methylpyrrolo[3,4-b]pyridine;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methylpyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenylpyrrol-1-ide-3-carboxylate is sourced from PubChem (CID 59502887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).