2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one

C78H86N8O9 — CID 177411179

About 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one

2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one (PubChem CID 177411179) has the molecular formula C78H86N8O9 and a molecular weight of 1279.59 g/mol. Its IUPAC name is 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one
• PubChem CID: 177411179
• Molecular Formula: C78H86N8O9
• Molecular Weight: 1279.59 g/mol
• Exact Mass: 1278.65
• IUPAC Name: 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)c(/N=C/c3ccccc3OCCOCCOCCOCCOc3ccccc3/C=N/N3C(=O)c4ccccc4C34c3ccc(N(CC)CC)cc3Oc3cc(N(CC)CC)ccc34)cc1C21NC(=O)c2ccccc21
• InChI: InChI=1S/C78H86N8O9/c1-9-82(10-2)56-33-36-63-71(47-56)94-74-51-68(85(15-7)16-8)67(50-66(74)77(63)61-29-21-19-27-59(61)75(87)81-77)79-52-54-25-17-23-31-69(54)92-45-43-90-41-39-89-40-42-91-44-46-93-70-32-24-18-26-55(70)53-80-86-76(88)60-28-20-22-30-62(60)78(86)64-37-34-57(83(11-3)12-4)48-72(64)95-73-49-58(35-38-65(73)78)84(13-5)14-6/h17-38,47-53H,9-16,39-46H2,1-8H3,(H,81,87)/b79-52+,80-53+
• InChIKey: VXEMFDWQAUSOAU-ACDFKCABSA-N
• XLogP: 14.36
• TPSA: 151.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.59
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one (CID 177411179) is 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)c(/N=C/c3ccccc3OCCOCCOCCOCCOc3ccccc3/C=N/N3C(=O)c4ccccc4C34c3ccc(N(CC)CC)cc3Oc3cc(N(CC)CC)ccc34)cc1C21NC(=O)c2ccccc21.

What is the InChIKey of 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one?

The InChIKey is VXEMFDWQAUSOAU-ACDFKCABSA-N. The full InChI is InChI=1S/C78H86N8O9/c1-9-82(10-2)56-33-36-63-71(47-56)94-74-51-68(85(15-7)16-8)67(50-66(74)77(63)61-29-21-19-27-59(61)75(87)81-77)79-52-54-25-17-23-31-69(54)92-45-43-90-41-39-89-40-42-91-44-46-93-70-32-24-18-26-55(70)53-80-86-76(88)60-28-20-22-30-62(60)78(86)64-37-34-57(83(11-3)12-4)48-72(64)95-73-49-58(35-38-65(73)78)84(13-5)14-6/h17-38,47-53H,9-16,39-46H2,1-8H3,(H,81,87)/b79-52+,80-53+.

What are the key properties of 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one?

2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one has a molecular weight of 1279.59 g/mol, XLogP of 14.36, 30 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 177411179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).