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)

C50H54ClN2O4Y2- — CID 59593896

About 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)

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) (PubChem CID 59593896) has the molecular formula C50H54ClN2O4Y2- and a molecular weight of 960.26 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 59593896
• Molecular Formula: C50H54ClN2O4Y2-
• Molecular Weight: 960.26 g/mol
• Exact Mass: 959.19
• IUPAC Name: 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)
• SMILES: CCC1(CC)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)O)c4ccc5cc(C)c[c-]c5c4C3(CC)CC)CCC2)=[N+](CCC(=O)O)c2ccc3cc(C)c[c-]c3c21.[Y].[Y]
• InChI: InChI=1S/C50H54ClN2O4.2Y/c1-7-49(8-2)42(52(28-26-44(54)55)40-22-16-36-30-32(5)14-20-38(36)46(40)49)24-18-34-12-11-13-35(48(34)51)19-25-43-50(9-3,10-4)47-39-21-15-33(6)31-37(39)17-23-41(47)53(43)29-27-45(56)57;;/h14-19,22-25,30-31H,7-13,26-29H2,1-6H3,(H,54,55)(H,56,57);;/q-1
• InChIKey: WSLBBRDZNUZLJS-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.26
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CCC1(CC)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)O)c4ccc5cc(C)c[c-]c5c4C3(CC)CC)CCC2)=[N+](CCC(=O)O)c2ccc3cc(C)c[c-]c3c21.[Y].[Y].

What is the InChIKey of 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)?

The InChIKey is WSLBBRDZNUZLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54ClN2O4.2Y/c1-7-49(8-2)42(52(28-26-44(54)55)40-22-16-36-30-32(5)14-20-38(36)46(40)49)24-18-34-12-11-13-35(48(34)51)19-25-43-50(9-3,10-4)47-39-21-15-33(6)31-37(39)17-23-41(47)53(43)29-27-45(56)57;;/h14-19,22-25,30-31H,7-13,26-29H2,1-6H3,(H,54,55)(H,56,57);;/q-1;;.

What are the key properties of 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)?

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) has a molecular weight of 960.26 g/mol, XLogP of 11.93, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 59593896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).