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

C30H28F3N2O4Si+ — CID 162450232

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(carboxymethyl)-3,5,6-trifluorobenzoic acid
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(CC(=O)O)c(F)c(F)c2C(=O)O)c2ccc(N3CCC3)cc21
InChIInChI=1S/C30H27F3N2O4Si/c1-40(2)21-13-16(34-9-3-10-34)5-7-18(21)24(19-8-6-17(14-22(19)40)35-11-4-12-35)25-26(30(38)39)29(33)28(32)20(27(25)31)15-23(36)37/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H-,36,37,38,39)/p+1
InChIKeyJDIZKIPNSYDMMU-UHFFFAOYSA-O
MW565.64 g/mol
LogP4.26
Rot. Bonds5

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

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(carboxymethyl)-3,5,6-trifluorobenzoic acid (PubChem CID 162450232) has the molecular formula C30H28F3N2O4Si+ and a molecular weight of 565.64 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-(carboxymethyl)-3,5,6-trifluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(carboxymethyl)-3,5,6-trifluorobenzoic acid
PubChem CID162450232
Molecular FormulaC30H28F3N2O4Si+
Molecular Weight565.64 g/mol
Exact Mass565.18
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(carboxymethyl)-3,5,6-trifluorobenzoic acid
SMILESC[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(CC(=O)O)c(F)c(F)c2C(=O)O)c2ccc(N3CCC3)cc21
InChIInChI=1S/C30H27F3N2O4Si/c1-40(2)21-13-16(34-9-3-10-34)5-7-18(21)24(19-8-6-17(14-22(19)40)35-11-4-12-35)25-26(30(38)39)29(33)28(32)20(27(25)31)15-23(36)37/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H-,36,37,38,39)/p+1
InChIKeyJDIZKIPNSYDMMU-UHFFFAOYSA-O
XLogP4.26
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(carboxymethyl)-3,5,6-trifluorobenzoic acid?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(carboxymethyl)-3,5,6-trifluorobenzoic acid (CID 162450232) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(carboxymethyl)-3,5,6-trifluorobenzoic acid.
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-(carboxymethyl)-3,5,6-trifluorobenzoic acid?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(carboxymethyl)-3,5,6-trifluorobenzoic acid is C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2c(F)c(CC(=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-(carboxymethyl)-3,5,6-trifluorobenzoic acid?
The InChIKey is JDIZKIPNSYDMMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27F3N2O4Si/c1-40(2)21-13-16(34-9-3-10-34)5-7-18(21)24(19-8-6-17(14-22(19)40)35-11-4-12-35)25-26(30(38)39)29(33)28(32)20(27(25)31)15-23(36)37/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H-,36,37,38,39)/p+1.
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-(carboxymethyl)-3,5,6-trifluorobenzoic acid?
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(carboxymethyl)-3,5,6-trifluorobenzoic acid has a molecular weight of 565.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-(carboxymethyl)-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 162450232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).