2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate

C29H25F3N2O4Si — CID 170518317

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(C(=O)O)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIInChI=1S/C29H25F3N2O4Si/c1-39(2)19-13-15(33-9-3-10-33)5-7-17(19)21(18-8-6-16(14-20(18)39)34-11-4-12-34)22-23(28(35)36)26(31)27(32)24(25(22)30)29(37)38/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,35,36,37,38)
InChIKeyITHYWEWULSBHBM-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.00
Rot. Bonds4

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate (PubChem CID 170518317) has the molecular formula C29H25F3N2O4Si and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate
PubChem CID170518317
Molecular FormulaC29H25F3N2O4Si
Molecular Weight550.61 g/mol
Exact Mass550.15
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(C(=O)O)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21
InChIInChI=1S/C29H25F3N2O4Si/c1-39(2)19-13-15(33-9-3-10-33)5-7-17(19)21(18-8-6-16(14-20(18)39)34-11-4-12-34)22-23(28(35)36)26(31)27(32)24(25(22)30)29(37)38/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,35,36,37,38)
InChIKeyITHYWEWULSBHBM-UHFFFAOYSA-N
XLogP3.00
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate (CID 170518317) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate is C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(C(=O)O)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCC3)cc21.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate?
The InChIKey is ITHYWEWULSBHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O4Si/c1-39(2)19-13-15(33-9-3-10-33)5-7-17(19)21(18-8-6-16(14-20(18)39)34-11-4-12-34)22-23(28(35)36)26(31)27(32)24(25(22)30)29(37)38/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,35,36,37,38).
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate?
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate has a molecular weight of 550.61 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxy-3,5,6-trifluorobenzoate is sourced from PubChem (CID 170518317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).