[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C31H31FN3O4Si+ — CID 169322681

IUPAC[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESC=C[Si]1(C)C2=CC(=[N+](C)C)C=CC2=C(c2ccc(C(=O)ON3C(=O)CCC3=O)cc2F)c2ccc(N(C)C)cc21
InChIInChI=1S/C31H31FN3O4Si/c1-7-40(6)26-17-20(33(2)3)9-12-23(26)30(24-13-10-21(34(4)5)18-27(24)40)22-11-8-19(16-25(22)32)31(38)39-35-28(36)14-15-29(35)37/h7-13,16-18H,1,14-15H2,2-6H3/q+1
InChIKeySHTKXWMNHJKMPL-UHFFFAOYSA-N
MW556.69 g/mol
LogP3.69
Rot. Bonds5

About [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 169322681) has the molecular formula C31H31FN3O4Si+ and a molecular weight of 556.69 g/mol. Its IUPAC name is [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID169322681
Molecular FormulaC31H31FN3O4Si+
Molecular Weight556.69 g/mol
Exact Mass556.21
IUPAC Name[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESC=C[Si]1(C)C2=CC(=[N+](C)C)C=CC2=C(c2ccc(C(=O)ON3C(=O)CCC3=O)cc2F)c2ccc(N(C)C)cc21
InChIInChI=1S/C31H31FN3O4Si/c1-7-40(6)26-17-20(33(2)3)9-12-23(26)30(24-13-10-21(34(4)5)18-27(24)40)22-11-8-19(16-25(22)32)31(38)39-35-28(36)14-15-29(35)37/h7-13,16-18H,1,14-15H2,2-6H3/q+1
InChIKeySHTKXWMNHJKMPL-UHFFFAOYSA-N
XLogP3.69
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.69
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 169322681) is [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is C=C[Si]1(C)C2=CC(=[N+](C)C)C=CC2=C(c2ccc(C(=O)ON3C(=O)CCC3=O)cc2F)c2ccc(N(C)C)cc21.
What is the InChIKey of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is SHTKXWMNHJKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN3O4Si/c1-7-40(6)26-17-20(33(2)3)9-12-23(26)30(24-13-10-21(34(4)5)18-27(24)40)22-11-8-19(16-25(22)32)31(38)39-35-28(36)14-15-29(35)37/h7-13,16-18H,1,14-15H2,2-6H3/q+1.
What are the key properties of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 556.69 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-fluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 169322681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).