5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid

C38H33Cl3F3N3O9S — CID 135361913

About 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid

5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 135361913) has the molecular formula C38H33Cl3F3N3O9S and a molecular weight of 871.11 g/mol. Its IUPAC name is 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid
• PubChem CID: 135361913
• Molecular Formula: C38H33Cl3F3N3O9S
• Molecular Weight: 871.11 g/mol
• Exact Mass: 869.10
• IUPAC Name: 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCCNCCO)cc5)c4Cl)c3Cl)c(Cl)cc2C=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H32Cl3N3O7S.C2HF3O2/c1-50(45,46)28-16-23(18-41-19-28)21-48-35-26(20-44)17-32(37)36(42-35)49-22-25-4-2-6-30(33(25)38)31-7-3-5-29(34(31)39)24-8-10-27(11-9-24)47-15-13-40-12-14-43;3-2(4,5)1(6)7/h2-11,16-20,40,43H,12-15,21-22H2,1H3;(H,6,7)
• InChIKey: FBXICWJONGFERI-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 174.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.11
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid (CID 135361913) is 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1cncc(COc2nc(OCc3cccc(-c4cccc(-c5ccc(OCCNCCO)cc5)c4Cl)c3Cl)c(Cl)cc2C=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid?

The InChIKey is FBXICWJONGFERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl3N3O7S.C2HF3O2/c1-50(45,46)28-16-23(18-41-19-28)21-48-35-26(20-44)17-32(37)36(42-35)49-22-25-4-2-6-30(33(25)38)31-7-3-5-29(34(31)39)24-8-10-27(11-9-24)47-15-13-40-12-14-43;3-2(4,5)1(6)7/h2-11,16-20,40,43H,12-15,21-22H2,1H3;(H,6,7).

What are the key properties of 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid?

5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 871.11 g/mol, XLogP of 7.74, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[[2-chloro-3-[2-chloro-3-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]phenyl]phenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]pyridine-3-carbaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135361913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).