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

C34H33N7O5 — CID 102528182

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

3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 102528182) has the molecular formula C34H33N7O5 and a molecular weight of 619.68 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 102528182
• Molecular Formula: C34H33N7O5
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.25
• IUPAC Name: 3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Nc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C34H33N7O5/c1-5-38(6-2)21-13-15-25-29(19-21)45-30-20-22(39(7-3)8-4)14-16-26(30)34(25)24-12-10-9-11-23(24)33(42)40(34)35-27-17-18-28(41(43)44)32-31(27)36-46-37-32/h9-20,35H,5-8H2,1-4H3
• InChIKey: XAOOSPKRJINWQH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 130.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', '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 3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one (CID 102528182) is 3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one.

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

The canonical SMILES for 3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Nc1ccc([N+](=O)[O-])c2nonc12.

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

The InChIKey is XAOOSPKRJINWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O5/c1-5-38(6-2)21-13-15-25-29(19-21)45-30-20-22(39(7-3)8-4)14-16-26(30)34(25)24-12-10-9-11-23(24)33(42)40(34)35-27-17-18-28(41(43)44)32-31(27)36-46-37-32/h9-20,35H,5-8H2,1-4H3.

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

3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 619.68 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 102528182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).