[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium

C33H34F2N3O6Si+ — CID 169494305

IUPAC[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium
SMILESCN(CCF)c1ccc2c(c1)[Si](C)(C)C1=C/C(=[N+](\C)CCF)C=CC1=C2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O
InChIInChI=1S/C33H33F2N3O6Si/c1-36(15-13-34)21-6-9-24-27(18-21)45(3,4)28-19-22(37(2)16-14-35)7-10-25(28)31(24)26-17-20(5-8-23(26)32(41)42)33(43)44-38-29(39)11-12-30(38)40/h5-10,17-19H,11-16H2,1-4H3/p+1
InChIKeyLEIQFAXSNNHBNV-UHFFFAOYSA-O
MW634.73 g/mol
LogP3.83
Rot. Bonds9

About [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium

[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium (PubChem CID 169494305) has the molecular formula C33H34F2N3O6Si+ and a molecular weight of 634.73 g/mol. Its IUPAC name is [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium.

Molecular Properties

Compound Name[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium
PubChem CID169494305
Molecular FormulaC33H34F2N3O6Si+
Molecular Weight634.73 g/mol
Exact Mass634.22
IUPAC Name[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium
SMILESCN(CCF)c1ccc2c(c1)[Si](C)(C)C1=C/C(=[N+](\C)CCF)C=CC1=C2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O
InChIInChI=1S/C33H33F2N3O6Si/c1-36(15-13-34)21-6-9-24-27(18-21)45(3,4)28-19-22(37(2)16-14-35)7-10-25(28)31(24)26-17-20(5-8-23(26)32(41)42)33(43)44-38-29(39)11-12-30(38)40/h5-10,17-19H,11-16H2,1-4H3/p+1
InChIKeyLEIQFAXSNNHBNV-UHFFFAOYSA-O
XLogP3.83
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.73
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium?
The IUPAC name of [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium (CID 169494305) is [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium.
What is the SMILES notation for [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium?
The canonical SMILES for [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium is CN(CCF)c1ccc2c(c1)[Si](C)(C)C1=C/C(=[N+](\C)CCF)C=CC1=C2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O.
What is the InChIKey of [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium?
The InChIKey is LEIQFAXSNNHBNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H33F2N3O6Si/c1-36(15-13-34)21-6-9-24-27(18-21)45(3,4)28-19-22(37(2)16-14-35)7-10-25(28)31(24)26-17-20(5-8-23(26)32(41)42)33(43)44-38-29(39)11-12-30(38)40/h5-10,17-19H,11-16H2,1-4H3/p+1.
What are the key properties of [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium?
[10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium has a molecular weight of 634.73 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-7-[2-fluoroethyl(methyl)amino]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-(2-fluoroethyl)-methylazanium is sourced from PubChem (CID 169494305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).