4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one

C60H68N2O8 — CID 59870145

IUPAC4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCC1=C(C=C2C(=O)C(C=C3N(C)c4cc5c(cc4C3(C)C)C(C)(C)C(=CC3=C(O)C(=CC4=C(CCCC)c6ccc(COO)cc6C4(C)C)C3=O)N5C)=C2O)C(C)(C)c2cc(COO)ccc21
InChIInChI=1S/C60H68N2O8/c1-13-15-17-35-37-21-19-33(31-69-67)23-43(37)57(3,4)45(35)25-39-53(63)41(54(39)64)27-51-59(7,8)47-29-48-50(30-49(47)61(51)11)62(12)52(60(48,9)10)28-42-55(65)40(56(42)66)26-46-36(18-16-14-2)38-22-20-34(32-70-68)24-44(38)58(46,5)6/h19-30,63,65,67-68H,13-18,31-32H2,1-12H3
InChIKeyLIYMAQGCUHASEJ-UHFFFAOYSA-N
MW945.21 g/mol
LogP13.40
Rot. Bonds14

About 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one

4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 59870145) has the molecular formula C60H68N2O8 and a molecular weight of 945.21 g/mol. Its IUPAC name is 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID59870145
Molecular FormulaC60H68N2O8
Molecular Weight945.21 g/mol
Exact Mass944.50
IUPAC Name4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCCC1=C(C=C2C(=O)C(C=C3N(C)c4cc5c(cc4C3(C)C)C(C)(C)C(=CC3=C(O)C(=CC4=C(CCCC)c6ccc(COO)cc6C4(C)C)C3=O)N5C)=C2O)C(C)(C)c2cc(COO)ccc21
InChIInChI=1S/C60H68N2O8/c1-13-15-17-35-37-21-19-33(31-69-67)23-43(37)57(3,4)45(35)25-39-53(63)41(54(39)64)27-51-59(7,8)47-29-48-50(30-49(47)61(51)11)62(12)52(60(48,9)10)28-42-55(65)40(56(42)66)26-46-36(18-16-14-2)38-22-20-34(32-70-68)24-44(38)58(46,5)6/h19-30,63,65,67-68H,13-18,31-32H2,1-12H3
InChIKeyLIYMAQGCUHASEJ-UHFFFAOYSA-N
XLogP13.40
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.21
LogP ≤ 513.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one with MolForge

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Related Compounds

4-[[6-(hydroperoxymethyl)-1,1,3-trimethylinden-2-yl]methylidene]-2-[[2-[[3-[[6-(hydroperoxymethyl)-1,1,3-trimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 59870142
4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 59870174
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110
3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid
CID 102091317
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123253765
3-[(2Z)-5-chloro-2-[[(3Z)-3-[[5-chloro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium;ethane
CID 169145268
2-[(1-ethyl-3,3,5-trimethylindol-2-ylidene)methyl]-3-hydroxy-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 173281077
3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 59966772
(4Z)-3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate
CID 137029851
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123665714

Frequently Asked Questions

What is the IUPAC name of 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one (CID 59870145) is 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one is CCCCC1=C(C=C2C(=O)C(C=C3N(C)c4cc5c(cc4C3(C)C)C(C)(C)C(=CC3=C(O)C(=CC4=C(CCCC)c6ccc(COO)cc6C4(C)C)C3=O)N5C)=C2O)C(C)(C)c2cc(COO)ccc21.
What is the InChIKey of 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is LIYMAQGCUHASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N2O8/c1-13-15-17-35-37-21-19-33(31-69-67)23-43(37)57(3,4)45(35)25-39-53(63)41(54(39)64)27-51-59(7,8)47-29-48-50(30-49(47)61(51)11)62(12)52(60(48,9)10)28-42-55(65)40(56(42)66)26-46-36(18-16-14-2)38-22-20-34(32-70-68)24-44(38)58(46,5)6/h19-30,63,65,67-68H,13-18,31-32H2,1-12H3.
What are the key properties of 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 945.21 g/mol, XLogP of 13.40, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 59870145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).