(2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium

C26H30N2O6RfS2 — CID 178113034

About (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium

(2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium (PubChem CID 178113034) has the molecular formula C26H30N2O6RfS2 and a molecular weight of 797.67 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium
• PubChem CID: 178113034
• Molecular Formula: C26H30N2O6RfS2
• Molecular Weight: 797.67 g/mol
• Exact Mass: 797.28
• IUPAC Name: (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium
• SMILES: CN1/C(=C/C=C/C=C/C2=NC3=C(CC(S(=O)(=O)O)C=C3)C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[Rf]
• InChI: InChI=1S/C26H30N2O6S2.Rf/c1-25(2)19-15-17(35(29,30)31)11-13-21(19)27-23(25)9-7-6-8-10-24-26(3,4)20-16-18(36(32,33)34)12-14-22(20)28(24)5;/h6-14,16-17H,15H2,1-5H3,(H,29,30,31)(H,32,33,34);/b8-6+,9-7+,24-10+
• InChIKey: IZXLLOKGWWQEQW-ONBAMLSFSA-N
• XLogP: 4.61
• TPSA: 124.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.67
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium?

The IUPAC name of (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium (CID 178113034) is (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium?

The canonical SMILES for (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium is CN1/C(=C/C=C/C=C/C2=NC3=C(CC(S(=O)(=O)O)C=C3)C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.[Rf].

What is the InChIKey of (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium?

The InChIKey is IZXLLOKGWWQEQW-ONBAMLSFSA-N. The full InChI is InChI=1S/C26H30N2O6S2.Rf/c1-25(2)19-15-17(35(29,30)31)11-13-21(19)27-23(25)9-7-6-8-10-24-26(3,4)20-16-18(36(32,33)34)12-14-22(20)28(24)5;/h6-14,16-17H,15H2,1-5H3,(H,29,30,31)(H,32,33,34);/b8-6+,9-7+,24-10+;.

What are the key properties of (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium?

(2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium has a molecular weight of 797.67 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-(3,3-dimethyl-5-sulfo-4,5-dihydroindol-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole-5-sulfonic acid;rutherfordium is sourced from PubChem (CID 178113034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).