2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium

C32H33N2O3Y- — CID 165104896

About 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium

2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium (PubChem CID 165104896) has the molecular formula C32H33N2O3Y- and a molecular weight of 582.53 g/mol. Its IUPAC name is 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium.

Molecular Properties

• Compound Name: 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
• PubChem CID: 165104896
• Molecular Formula: C32H33N2O3Y-
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
• SMILES: CC.Cc1cc2c(cc1Nc1ccccc1)C1(OC(=O)c3ccccc31)c1ccc(N(C)C)cc1O2.[CH3-].[Y]
• InChI: InChI=1S/C29H24N2O3.C2H6.CH3.Y/c1-18-15-26-24(17-25(18)30-19-9-5-4-6-10-19)29(22-12-8-7-11-21(22)28(32)34-29)23-14-13-20(31(2)3)16-27(23)33-26;1-2;;/h4-17,30H,1-3H3;1-2H3;1H3;/q;;-1
• InChIKey: DLKBMKGAOBMVMN-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium?

The IUPAC name of 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium (CID 165104896) is 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium.

What is the SMILES notation for 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium?

The canonical SMILES for 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium is CC.Cc1cc2c(cc1Nc1ccccc1)C1(OC(=O)c3ccccc31)c1ccc(N(C)C)cc1O2.[CH3-].[Y].

What is the InChIKey of 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium?

The InChIKey is DLKBMKGAOBMVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3.C2H6.CH3.Y/c1-18-15-26-24(17-25(18)30-19-9-5-4-6-10-19)29(22-12-8-7-11-21(22)28(32)34-29)23-14-13-20(31(2)3)16-27(23)33-26;1-2;;/h4-17,30H,1-3H3;1-2H3;1H3;/q;;-1;.

What are the key properties of 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium?

2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium has a molecular weight of 582.53 g/mol, XLogP of 7.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium is sourced from PubChem (CID 165104896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).