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

C54H56N2O8 — CID 59870142

IUPAC4-[[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
SMILESCC1=C(C=C2C(=O)C(C=C3N(C)c4cc5c(cc4C3(C)C)C(C)(C)C(=CC3=C(O)C(=CC4=C(C)c6ccc(COO)cc6C4(C)C)C3=O)N5C)=C2O)C(C)(C)c2cc(COO)ccc21
InChIInChI=1S/C54H56N2O8/c1-27-31-15-13-29(25-63-61)17-39(31)51(3,4)37(27)19-33-47(57)35(48(33)58)21-45-53(7,8)41-23-42-44(24-43(41)55(45)11)56(12)46(54(42,9)10)22-36-49(59)34(50(36)60)20-38-28(2)32-16-14-30(26-64-62)18-40(32)52(38,5)6/h13-24,57,59,61-62H,25-26H2,1-12H3
InChIKeyHFXPGSYXSYXJAH-UHFFFAOYSA-N
MW861.05 g/mol
LogP11.06
Rot. Bonds8

About 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

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 (PubChem CID 59870142) has the molecular formula C54H56N2O8 and a molecular weight of 861.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID59870142
Molecular FormulaC54H56N2O8
Molecular Weight861.05 g/mol
Exact Mass860.40
IUPAC Name4-[[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
SMILESCC1=C(C=C2C(=O)C(C=C3N(C)c4cc5c(cc4C3(C)C)C(C)(C)C(=CC3=C(O)C(=CC4=C(C)c6ccc(COO)cc6C4(C)C)C3=O)N5C)=C2O)C(C)(C)c2cc(COO)ccc21
InChIInChI=1S/C54H56N2O8/c1-27-31-15-13-29(25-63-61)17-39(31)51(3,4)37(27)19-33-47(57)35(48(33)58)21-45-53(7,8)41-23-42-44(24-43(41)55(45)11)56(12)46(54(42,9)10)22-36-49(59)34(50(36)60)20-38-28(2)32-16-14-30(26-64-62)18-40(32)52(38,5)6/h13-24,57,59,61-62H,25-26H2,1-12H3
InChIKeyHFXPGSYXSYXJAH-UHFFFAOYSA-N
XLogP11.06
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.05
LogP ≤ 511.06
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-[[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 with MolForge

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Related Compounds

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
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
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-hydroxy-2-[[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]methyl]-4-[[3,3,5-trimethyl-1-(2-methylpropyl)indol-1-ium-2-yl]methylidene]cyclobut-2-en-1-one
CID 159061846
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
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
3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium
CID 122534714
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
(2E)-5-chloro-2-[(2Z)-2-[5-[(E)-2-(6-chloro-1,1,3-trimethylinden-2-yl)ethenyl]-1,1,4-trimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-1,3,3-trimethylindole
CID 178091496
(4Z)-4-[(2Z)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-[[2-[[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59875829
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C=C2C(=O)C(C=C3N(C)c4cc5c(cc4C3(C)C)C(C)(C)C(=CC3=C(O)C(=CC4=C(C)c6ccc(COO)cc6C4(C)C)C3=O)N5C)=C2O)C(C)(C)c2cc(COO)ccc21.
What is the InChIKey of 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?
The InChIKey is HFXPGSYXSYXJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2O8/c1-27-31-15-13-29(25-63-61)17-39(31)51(3,4)37(27)19-33-47(57)35(48(33)58)21-45-53(7,8)41-23-42-44(24-43(41)55(45)11)56(12)46(54(42,9)10)22-36-49(59)34(50(36)60)20-38-28(2)32-16-14-30(26-64-62)18-40(32)52(38,5)6/h13-24,57,59,61-62H,25-26H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 861.05 g/mol, XLogP of 11.06, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59870142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).