3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate

C64H60N4O8-2 — CID 59968803

About 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate

3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate (PubChem CID 59968803) has the molecular formula C64H60N4O8-2 and a molecular weight of 1013.20 g/mol. Its IUPAC name is 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate.

Molecular Properties

• Compound Name: 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate
• PubChem CID: 59968803
• Molecular Formula: C64H60N4O8-2
• Molecular Weight: 1013.20 g/mol
• Exact Mass: 1012.44
• IUPAC Name: 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate
• SMILES: CCN1C(=CC2=C([O-])C(C=C3N(CCC(=O)[O-])c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2cc3c(cc21)C(C)(C)C(C=c1c(=O)c(=CC2=[N+](CCC(=O)[O-])c4ccc5ccccc5c4C2(C)C)c1=O)=[N+]3CC
• InChI: InChI=1S/C64H62N4O8/c1-11-65-47-33-44-48(34-43(47)61(3,4)49(65)29-39-57(73)41(58(39)74)31-51-63(7,8)55-37-19-15-13-17-35(37)21-23-45(55)67(51)27-25-53(69)70)66(12-2)50(62(44,5)6)30-40-59(75)42(60(40)76)32-52-64(9,10)56-38-20-16-14-18-36(38)22-24-46(56)68(52)28-26-54(71)72/h13-24,29-34H,11-12,25-28H2,1-10H3,(H2-2,69,70,71,72,73,74)/p-2/b40-30-,42-32+,49-29?,51-31?
• InChIKey: MTNMZULYUUCYFE-FFXDUVDMSA-L
• XLogP: 4.53
• TPSA: 173.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1013.20
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate?

The IUPAC name of 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate (CID 59968803) is 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate.

What is the SMILES notation for 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate?

The canonical SMILES for 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate is CCN1C(=CC2=C([O-])C(C=C3N(CCC(=O)[O-])c4ccc5ccccc5c4C3(C)C)=C2[O-])C(C)(C)c2cc3c(cc21)C(C)(C)C(C=c1c(=O)c(=CC2=[N+](CCC(=O)[O-])c4ccc5ccccc5c4C2(C)C)c1=O)=[N+]3CC.

What is the InChIKey of 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate?

The InChIKey is MTNMZULYUUCYFE-FFXDUVDMSA-L. The full InChI is InChI=1S/C64H62N4O8/c1-11-65-47-33-44-48(34-43(47)61(3,4)49(65)29-39-57(73)41(58(39)74)31-51-63(7,8)55-37-19-15-13-17-35(37)21-23-45(55)67(51)27-25-53(69)70)66(12-2)50(62(44,5)6)30-40-59(75)42(60(40)76)32-52-64(9,10)56-38-20-16-14-18-36(38)22-24-46(56)68(52)28-26-54(71)72/h13-24,29-34H,11-12,25-28H2,1-10H3,(H2-2,69,70,71,72,73,74)/p-2/b40-30-,42-32+,49-29?,51-31?.

What are the key properties of 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate?

3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate has a molecular weight of 1013.20 g/mol, XLogP of 4.53, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-[[2-[[3-[[3-(2-carboxylatoethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-1,5-diethyl-3,3,7,7-tetramethylpyrrolo[2,3-f]indol-1-ium-6-ylidene]methyl]-2,4-dioxidocyclobuta-1,3-dien-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate is sourced from PubChem (CID 59968803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).