(4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C65H66N4O6 — CID 139261491

IUPAC(4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(C)c4c(ccc5c6c(ccc45)CC(/C=C4/C(=O)C(/C=C5/N(CC)c7ccc8ccccc8c7C5(C)C)=C4[O-])=[N+]6C)C3(C)C)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C65H66N4O6/c1-11-13-14-15-16-19-30-69-50-28-24-39(62(74)75)32-49(50)64(5,6)53(69)35-46-60(72)45(61(46)73)34-52-63(3,4)48-27-26-42-43(57(48)67(52)10)25-22-38-31-40(66(9)56(38)42)33-44-58(70)47(59(44)71)36-54-65(7,8)55-41-21-18-17-20-37(41)23-29-51(55)68(54)12-2/h17-18,20-29,32-36H,11-16,19,30-31H2,1-10H3,(H-2,70,71,72,73,74,75)
InChIKeyJBYBGTGHHPECPX-UHFFFAOYSA-N
MW999.26 g/mol
LogP10.96
Rot. Bonds13

About (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261491) has the molecular formula C65H66N4O6 and a molecular weight of 999.26 g/mol. Its IUPAC name is (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID139261491
Molecular FormulaC65H66N4O6
Molecular Weight999.26 g/mol
Exact Mass998.50
IUPAC Name(4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(C)c4c(ccc5c6c(ccc45)CC(/C=C4/C(=O)C(/C=C5/N(CC)c7ccc8ccccc8c7C5(C)C)=C4[O-])=[N+]6C)C3(C)C)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C65H66N4O6/c1-11-13-14-15-16-19-30-69-50-28-24-39(62(74)75)32-49(50)64(5,6)53(69)35-46-60(72)45(61(46)73)34-52-63(3,4)48-27-26-42-43(57(48)67(52)10)25-22-38-31-40(66(9)56(38)42)33-44-58(70)47(59(44)71)36-54-65(7,8)55-41-21-18-17-20-37(41)23-29-51(55)68(54)12-2/h17-18,20-29,32-36H,11-16,19,30-31H2,1-10H3,(H-2,70,71,72,73,74,75)
InChIKeyJBYBGTGHHPECPX-UHFFFAOYSA-N
XLogP10.96
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.26
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 139261491) is (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(C)c4c(ccc5c6c(ccc45)CC(/C=C4/C(=O)C(/C=C5/N(CC)c7ccc8ccccc8c7C5(C)C)=C4[O-])=[N+]6C)C3(C)C)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is JBYBGTGHHPECPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66N4O6/c1-11-13-14-15-16-19-30-69-50-28-24-39(62(74)75)32-49(50)64(5,6)53(69)35-46-60(72)45(61(46)73)34-52-63(3,4)48-27-26-42-43(57(48)67(52)10)25-22-38-31-40(66(9)56(38)42)33-44-58(70)47(59(44)71)36-54-65(7,8)55-41-21-18-17-20-37(41)23-29-51(55)68(54)12-2/h17-18,20-29,32-36H,11-16,19,30-31H2,1-10H3,(H-2,70,71,72,73,74,75).
What are the key properties of (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 999.26 g/mol, XLogP of 10.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[(2E)-2-[[(3Z)-3-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]methylidene]-1,1,3,8-tetramethyl-6H-indolo[7,6-g]indol-8-ium-7-yl]methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).