[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C31H30F2N3O4Si+ — CID 169322740

IUPAC[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESC=C[Si]1(C)C2=CC(=[N+](C)C)C=CC2=C(c2c(F)cc(C(=O)ON3C(=O)CCC3=O)cc2F)c2ccc(N(C)C)cc21
InChIInChI=1S/C31H30F2N3O4Si/c1-7-41(6)25-16-19(34(2)3)8-10-21(25)29(22-11-9-20(35(4)5)17-26(22)41)30-23(32)14-18(15-24(30)33)31(39)40-36-27(37)12-13-28(36)38/h7-11,14-17H,1,12-13H2,2-6H3/q+1
InChIKeyOQDSGTWEHSFHTN-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.83
Rot. Bonds5

About [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 169322740) has the molecular formula C31H30F2N3O4Si+ and a molecular weight of 574.68 g/mol. Its IUPAC name is [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID169322740
Molecular FormulaC31H30F2N3O4Si+
Molecular Weight574.68 g/mol
Exact Mass574.20
IUPAC Name[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESC=C[Si]1(C)C2=CC(=[N+](C)C)C=CC2=C(c2c(F)cc(C(=O)ON3C(=O)CCC3=O)cc2F)c2ccc(N(C)C)cc21
InChIInChI=1S/C31H30F2N3O4Si/c1-7-41(6)25-16-19(34(2)3)8-10-21(25)29(22-11-9-20(35(4)5)17-26(22)41)30-23(32)14-18(15-24(30)33)31(39)40-36-27(37)12-13-28(36)38/h7-11,14-17H,1,12-13H2,2-6H3/q+1
InChIKeyOQDSGTWEHSFHTN-UHFFFAOYSA-N
XLogP3.83
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.83
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'}

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 169322740) is [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-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-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is C=C[Si]1(C)C2=CC(=[N+](C)C)C=CC2=C(c2c(F)cc(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-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is OQDSGTWEHSFHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N3O4Si/c1-7-41(6)25-16-19(34(2)3)8-10-21(25)29(22-11-9-20(35(4)5)17-26(22)41)30-23(32)14-18(15-24(30)33)31(39)40-36-27(37)12-13-28(36)38/h7-11,14-17H,1,12-13H2,2-6H3/q+1.
What are the key properties of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 574.68 g/mol, XLogP of 3.83, 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-2,6-difluorophenyl]-5-ethenyl-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 169322740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).