6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid

C39H35F3N5O8S+ — CID 91087779

IUPAC6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid
SMILESO=C1CC(O)C(=O)Nc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C2C(c3ccc(C(F)(F)F)cc3)=[N+]2C(=O)C(Cc2cccs2)N1
InChIInChI=1S/C39H34F3N5O8S/c40-39(41,42)24-12-10-23(11-13-24)32-33-36(52)45-27(17-21-5-2-1-3-6-21)34(50)46-29(38(54)55)18-22-8-14-25(15-9-22)43-35(51)30(48)20-31(49)44-28(37(53)47(32)33)19-26-7-4-16-56-26/h1-16,27-30,33,48H,17-20H2,(H4-,43,44,45,46,49,50,51,52,54,55)/p+1
InChIKeyNTMWAWPNDYNKGI-UHFFFAOYSA-O
MW790.80 g/mol
LogP2.45
Rot. Bonds6

About 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid

6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid (PubChem CID 91087779) has the molecular formula C39H35F3N5O8S+ and a molecular weight of 790.80 g/mol. Its IUPAC name is 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid
PubChem CID91087779
Molecular FormulaC39H35F3N5O8S+
Molecular Weight790.80 g/mol
Exact Mass790.22
IUPAC Name6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid
SMILESO=C1CC(O)C(=O)Nc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C2C(c3ccc(C(F)(F)F)cc3)=[N+]2C(=O)C(Cc2cccs2)N1
InChIInChI=1S/C39H34F3N5O8S/c40-39(41,42)24-12-10-23(11-13-24)32-33-36(52)45-27(17-21-5-2-1-3-6-21)34(50)46-29(38(54)55)18-22-8-14-25(15-9-22)43-35(51)30(48)20-31(49)44-28(37(53)47(32)33)19-26-7-4-16-56-26/h1-16,27-30,33,48H,17-20H2,(H4-,43,44,45,46,49,50,51,52,54,55)/p+1
InChIKeyNTMWAWPNDYNKGI-UHFFFAOYSA-O
XLogP2.45
TPSA194.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.80
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid?
The IUPAC name of 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid (CID 91087779) is 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid.
What is the SMILES notation for 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid?
The canonical SMILES for 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid is O=C1CC(O)C(=O)Nc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C2C(c3ccc(C(F)(F)F)cc3)=[N+]2C(=O)C(Cc2cccs2)N1.
What is the InChIKey of 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid?
The InChIKey is NTMWAWPNDYNKGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H34F3N5O8S/c40-39(41,42)24-12-10-23(11-13-24)32-33-36(52)45-27(17-21-5-2-1-3-6-21)34(50)46-29(38(54)55)18-22-8-14-25(15-9-22)43-35(51)30(48)20-31(49)44-28(37(53)47(32)33)19-26-7-4-16-56-26/h1-16,27-30,33,48H,17-20H2,(H4-,43,44,45,46,49,50,51,52,54,55)/p+1.
What are the key properties of 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid?
6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid has a molecular weight of 790.80 g/mol, XLogP of 2.45, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-17-hydroxy-5,8,12,15,18-pentaoxo-13-(thiophen-2-ylmethyl)-10-[4-(trifluoromethyl)phenyl]-4,7,14,19-tetraza-11-azoniatricyclo[18.2.2.09,11]tetracosa-1(23),10,20(24),21-tetraene-3-carboxylic acid is sourced from PubChem (CID 91087779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).