3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)

C47H51N2O4Y2- — CID 59593902

IUPAC3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)
SMILESCCC1(CC)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4cc(C)c[c-]c4c3C2(CC)CC)=[N+](CCC(=O)O)c2ccc3cc(C)c[c-]c3c21.[Y].[Y]
InChIInChI=1S/C47H51N2O4.2Y/c1-7-46(8-2)40(48(28-26-42(50)51)38-24-20-34-30-32(5)18-22-36(34)44(38)46)16-14-12-11-13-15-17-41-47(9-3,10-4)45-37-23-19-33(6)31-35(37)21-25-39(45)49(41)29-27-43(52)53;;/h11-21,24-25,30-31H,7-10,26-29H2,1-6H3,(H,50,51)(H,52,53);;/q-1;;
InChIKeyOECVNMUHZOKYII-UHFFFAOYSA-N
MW885.75 g/mol
LogP10.44
Rot. Bonds14

About 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)

3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium) (PubChem CID 59593902) has the molecular formula C47H51N2O4Y2- and a molecular weight of 885.75 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium).

Molecular Properties

Compound Name3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)
PubChem CID59593902
Molecular FormulaC47H51N2O4Y2-
Molecular Weight885.75 g/mol
Exact Mass885.20
IUPAC Name3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)
SMILESCCC1(CC)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4cc(C)c[c-]c4c3C2(CC)CC)=[N+](CCC(=O)O)c2ccc3cc(C)c[c-]c3c21.[Y].[Y]
InChIInChI=1S/C47H51N2O4.2Y/c1-7-46(8-2)40(48(28-26-42(50)51)38-24-20-34-30-32(5)18-22-36(34)44(38)46)16-14-12-11-13-15-17-41-47(9-3,10-4)45-37-23-19-33(6)31-35(37)21-25-39(45)49(41)29-27-43(52)53;;/h11-21,24-25,30-31H,7-10,26-29H2,1-6H3,(H,50,51)(H,52,53);;/q-1;;
InChIKeyOECVNMUHZOKYII-UHFFFAOYSA-N
XLogP10.44
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.75
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium) with MolForge

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Related Compounds

3-[2-[(1E,3E,5E,7E)-7-[3-[3-(aminomethylamino)-3-oxopropyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;bis(yttrium)
CID 58868182
3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)
CID 59593896
carbanide;3-[2-[7-[1,1-diethyl-7-methyl-3-[3-(methylamino)-3-oxopropyl]-9H-benzo[e]indol-9-id-2-ylidene]hepta-1,3,5-trienyl]-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-3-yl]propanoic acid;9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-hydrazinyl-1-oxohexan-2-yl]carbamate;bis(yttrium)
CID 158569248
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
3-[(2Z)-3,3-dibenzyl-2-[(2E,4E)-5-[3,3-dibenzyl-1-(2-carboxyethyl)-5-methoxyindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxyindol-1-yl]propanoic acid
CID 121460262
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole
CID 123796792
4-[(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 58122269
4-[(2Z)-2-[(2E,4E,6E)-7-[3-(7-carboxyheptyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
CID 169149840
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)?
The IUPAC name of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium) (CID 59593902) is 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium).
What is the SMILES notation for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)?
The canonical SMILES for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium) is CCC1(CC)C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4cc(C)c[c-]c4c3C2(CC)CC)=[N+](CCC(=O)O)c2ccc3cc(C)c[c-]c3c21.[Y].[Y].
What is the InChIKey of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)?
The InChIKey is OECVNMUHZOKYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N2O4.2Y/c1-7-46(8-2)40(48(28-26-42(50)51)38-24-20-34-30-32(5)18-22-36(34)44(38)46)16-14-12-11-13-15-17-41-47(9-3,10-4)45-37-23-19-33(6)31-35(37)21-25-39(45)49(41)29-27-43(52)53;;/h11-21,24-25,30-31H,7-10,26-29H2,1-6H3,(H,50,51)(H,52,53);;/q-1;;.
What are the key properties of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium)?
3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium) has a molecular weight of 885.75 g/mol, XLogP of 10.44, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(2-carboxyethyl)-1,1-diethyl-7-methyl-9H-benzo[e]indol-3-ium-9-id-2-yl]hepta-2,4,6-trienylidene]-1,1-diethyl-7-methyl-9H-benzo[e]indol-9-id-3-yl]propanoic acid;bis(yttrium) is sourced from PubChem (CID 59593902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).