acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc

C71H105N4O8Zn- — CID 153013712

IUPACacetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc
SMILESCC(=O)O.CCC(CC)(CC)C(=O)/N=C1\[N-]C(=Cc2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2-c2ccccc2)C(c2ccccc2)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.[Zn]
InChIInChI=1S/C69H102N4O6.C2H4O2.Zn/c1-21-68(22-2,23-3)62(76)72-58-54(60(74)78-56-46(64(9,10)11)37-42(7)38-47(56)65(12,13)14)52(44-33-29-27-30-34-44)50(70-58)41-51-53(45-35-31-28-32-36-45)55(59(71-51)73-63(77)69(24-4,25-5)26-6)61(75)79-57-48(66(15,16)17)39-43(8)40-49(57)67(18,19)20;1-2(3)4;/h27-36,41-43,46-49,56-57H,21-26,37-40H2,1-20H3,(H3,70,71,72,73,74,75,76,77);1H3,(H,3,4);/p-1
InChIKeyGRWDJEQRATXYAK-UHFFFAOYSA-M
MW1208.03 g/mol
LogP18.19
Rot. Bonds16

About acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc

acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc (PubChem CID 153013712) has the molecular formula C71H105N4O8Zn- and a molecular weight of 1208.03 g/mol. Its IUPAC name is acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc.

Molecular Properties

Compound Nameacetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc
PubChem CID153013712
Molecular FormulaC71H105N4O8Zn-
Molecular Weight1208.03 g/mol
Exact Mass1205.72
IUPAC Nameacetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc
SMILESCC(=O)O.CCC(CC)(CC)C(=O)/N=C1\[N-]C(=Cc2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2-c2ccccc2)C(c2ccccc2)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.[Zn]
InChIInChI=1S/C69H102N4O6.C2H4O2.Zn/c1-21-68(22-2,23-3)62(76)72-58-54(60(74)78-56-46(64(9,10)11)37-42(7)38-47(56)65(12,13)14)52(44-33-29-27-30-34-44)50(70-58)41-51-53(45-35-31-28-32-36-45)55(59(71-51)73-63(77)69(24-4,25-5)26-6)61(75)79-57-48(66(15,16)17)39-43(8)40-49(57)67(18,19)20;1-2(3)4;/h27-36,41-43,46-49,56-57H,21-26,37-40H2,1-20H3,(H3,70,71,72,73,74,75,76,77);1H3,(H,3,4);/p-1
InChIKeyGRWDJEQRATXYAK-UHFFFAOYSA-M
XLogP18.19
TPSA178.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.03
LogP ≤ 518.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc?
The IUPAC name of acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc (CID 153013712) is acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc.
What is the SMILES notation for acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc?
The canonical SMILES for acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc is CC(=O)O.CCC(CC)(CC)C(=O)/N=C1\[N-]C(=Cc2[nH]c(NC(=O)C(CC)(CC)CC)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2-c2ccccc2)C(c2ccccc2)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.[Zn].
What is the InChIKey of acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc?
The InChIKey is GRWDJEQRATXYAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C69H102N4O6.C2H4O2.Zn/c1-21-68(22-2,23-3)62(76)72-58-54(60(74)78-56-46(64(9,10)11)37-42(7)38-47(56)65(12,13)14)52(44-33-29-27-30-34-44)50(70-58)41-51-53(45-35-31-28-32-36-45)55(59(71-51)73-63(77)69(24-4,25-5)26-6)61(75)79-57-48(66(15,16)17)39-43(8)40-49(57)67(18,19)20;1-2(3)4;/h27-36,41-43,46-49,56-57H,21-26,37-40H2,1-20H3,(H3,70,71,72,73,74,75,76,77);1H3,(H,3,4);/p-1.
What are the key properties of acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc?
acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc has a molecular weight of 1208.03 g/mol, XLogP of 18.19, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2,6-ditert-butyl-4-methylcyclohexyl) 5-[[4-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-5-(2,2-diethylbutanoylamino)-3-phenyl-1H-pyrrol-2-yl]methylidene]-2-(2,2-diethylbutanoylimino)-4-phenylpyrrol-1-ide-3-carboxylate;zinc is sourced from PubChem (CID 153013712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).