5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C42H26Cl4N4O6 — CID 134307206

About 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134307206) has the molecular formula C42H26Cl4N4O6 and a molecular weight of 824.50 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 134307206
• Molecular Formula: C42H26Cl4N4O6
• Molecular Weight: 824.50 g/mol
• Exact Mass: 822.06
• IUPAC Name: 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C=O)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C=O)c1
• InChI: InChI=1S/C42H26Cl4N4O6/c43-35-9-31(19-51)37(53-21-27-7-25(13-47)15-49-17-27)11-39(35)55-23-29-3-1-5-33(41(29)45)34-6-2-4-30(42(34)46)24-56-40-12-38(32(20-52)10-36(40)44)54-22-28-8-26(14-48)16-50-18-28/h1-12,15-20H,21-24H2
• InChIKey: VRKHWWNJWBMGSW-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 144.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.50
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 134307206) is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C=O)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C=O)c1.

What is the InChIKey of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is VRKHWWNJWBMGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26Cl4N4O6/c43-35-9-31(19-51)37(53-21-27-7-25(13-47)15-49-17-27)11-39(35)55-23-29-3-1-5-33(41(29)45)34-6-2-4-30(42(34)46)24-56-40-12-38(32(20-52)10-36(40)44)54-22-28-8-26(14-48)16-50-18-28/h1-12,15-20H,21-24H2.

What are the key properties of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 824.50 g/mol, XLogP of 10.44, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134307206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).