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

C30H30F2N3O4Si+ — CID 169322746

IUPAC[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1c(F)cc(C(=O)ON2C(=O)CCC2=O)cc1F
InChIInChI=1S/C30H30F2N3O4Si/c1-33(2)18-7-9-20-24(15-18)40(5,6)25-16-19(34(3)4)8-10-21(25)28(20)29-22(31)13-17(14-23(29)32)30(38)39-35-26(36)11-12-27(35)37/h7-10,13-16H,11-12H2,1-6H3/q+1
InChIKeyLUSDBTKABLLWEN-UHFFFAOYSA-N
MW562.67 g/mol
LogP3.73
Rot. Bonds4

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

[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 169322746) has the molecular formula C30H30F2N3O4Si+ and a molecular weight of 562.67 g/mol. Its IUPAC name is [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID169322746
Molecular FormulaC30H30F2N3O4Si+
Molecular Weight562.67 g/mol
Exact Mass562.20
IUPAC Name[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1c(F)cc(C(=O)ON2C(=O)CCC2=O)cc1F
InChIInChI=1S/C30H30F2N3O4Si/c1-33(2)18-7-9-20-24(15-18)40(5,6)25-16-19(34(3)4)8-10-21(25)28(20)29-22(31)13-17(14-23(29)32)30(38)39-35-26(36)11-12-27(35)37/h7-10,13-16H,11-12H2,1-6H3/q+1
InChIKeyLUSDBTKABLLWEN-UHFFFAOYSA-N
XLogP3.73
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 53.73
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]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 169322746) is [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[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]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1c(F)cc(C(=O)ON2C(=O)CCC2=O)cc1F.
What is the InChIKey of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is LUSDBTKABLLWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N3O4Si/c1-33(2)18-7-9-20-24(15-18)40(5,6)25-16-19(34(3)4)8-10-21(25)28(20)29-22(31)13-17(14-23(29)32)30(38)39-35-26(36)11-12-27(35)37/h7-10,13-16H,11-12H2,1-6H3/q+1.
What are the key properties of [7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-10-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-difluorophenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 562.67 g/mol, XLogP of 3.73, 4 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]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 169322746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).