2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C55H57N9O5 — CID 177442004

About 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 177442004) has the molecular formula C55H57N9O5 and a molecular weight of 924.12 g/mol. Its IUPAC name is 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 177442004
• Molecular Formula: C55H57N9O5
• Molecular Weight: 924.12 g/mol
• Exact Mass: 923.45
• IUPAC Name: 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCN(CCNCc1c2ccccc2cc2ccccc12)CCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C55H57N9O5/c1-5-61(6-2)39-21-23-46-50(34-39)68-51-35-40(62(7-3)8-4)22-24-47(51)55(46)45-20-14-13-19-43(45)54(65)63(55)32-31-60(30-28-57-48-25-26-49(64(66)67)53-52(48)58-69-59-53)29-27-56-36-44-41-17-11-9-15-37(41)33-38-16-10-12-18-42(38)44/h9-26,33-35,56-57H,5-8,27-32,36H2,1-4H3
• InChIKey: GTLKDSOASSBWEM-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 145.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.12
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 177442004) is 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1CCN(CCNCc1c2ccccc2cc2ccccc12)CCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The InChIKey is GTLKDSOASSBWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57N9O5/c1-5-61(6-2)39-21-23-46-50(34-39)68-51-35-40(62(7-3)8-4)22-24-47(51)55(46)45-20-14-13-19-43(45)54(65)63(55)32-31-60(30-28-57-48-25-26-49(64(66)67)53-52(48)58-69-59-53)29-27-56-36-44-41-17-11-9-15-37(41)33-38-16-10-12-18-42(38)44/h9-26,33-35,56-57H,5-8,27-32,36H2,1-4H3.

What are the key properties of 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 924.12 g/mol, XLogP of 10.19, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(anthracen-9-ylmethylamino)ethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]amino]ethyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 177442004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).