3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium

C25H21I3NO3V — CID 158534790

IUPAC3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium
SMILESC/C=N/c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(C)c(C)cc1O2.I[V](I)I
InChIInChI=1S/C25H21NO3.3HI.V/c1-5-26-21-13-23-20(11-16(21)4)25(18-9-7-6-8-17(18)24(27)29-25)19-10-14(2)15(3)12-22(19)28-23;;;;/h5-13H,1-4H3;3*1H;/q;;;;+3/p-3/b26-5+;;;;
InChIKeyHNURKTFOXHSMRF-FTRYOIRLSA-K
MW815.10 g/mol
LogP8.56
Rot. Bonds1

About 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium

3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium (PubChem CID 158534790) has the molecular formula C25H21I3NO3V and a molecular weight of 815.10 g/mol. Its IUPAC name is 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium.

Molecular Properties

Compound Name3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium
PubChem CID158534790
Molecular FormulaC25H21I3NO3V
Molecular Weight815.10 g/mol
Exact Mass814.81
IUPAC Name3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium
SMILESC/C=N/c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(C)c(C)cc1O2.I[V](I)I
InChIInChI=1S/C25H21NO3.3HI.V/c1-5-26-21-13-23-20(11-16(21)4)25(18-9-7-6-8-17(18)24(27)29-25)19-10-14(2)15(3)12-22(19)28-23;;;;/h5-13H,1-4H3;3*1H;/q;;;;+3/p-3/b26-5+;;;;
InChIKeyHNURKTFOXHSMRF-FTRYOIRLSA-K
XLogP8.56
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.10
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
3'-ethyl-2',7'-dimethyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 153394268
2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870805
6'-(4-chloro-N-ethylanilino)-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 23104127
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
potassium (6'-azanidyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)azanide
CID 20775252
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
2'-anilino-6'-(dibutylamino)-3',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139725934

Frequently Asked Questions

What is the IUPAC name of 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium?
The IUPAC name of 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium (CID 158534790) is 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium.
What is the SMILES notation for 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium?
The canonical SMILES for 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium is C/C=N/c1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(C)c(C)cc1O2.I[V](I)I.
What is the InChIKey of 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium?
The InChIKey is HNURKTFOXHSMRF-FTRYOIRLSA-K. The full InChI is InChI=1S/C25H21NO3.3HI.V/c1-5-26-21-13-23-20(11-16(21)4)25(18-9-7-6-8-17(18)24(27)29-25)19-10-14(2)15(3)12-22(19)28-23;;;;/h5-13H,1-4H3;3*1H;/q;;;;+3/p-3/b26-5+;;;;.
What are the key properties of 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium?
3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium has a molecular weight of 815.10 g/mol, XLogP of 8.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(ethylideneamino)-2',6',7'-trimethylspiro[2-benzofuran-3,9'-xanthene]-1-one;triiodovanadium is sourced from PubChem (CID 158534790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).