4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide

C46H38IN3 — CID 56969707

About 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide

4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide (PubChem CID 56969707) has the molecular formula C46H38IN3 and a molecular weight of 759.74 g/mol. Its IUPAC name is 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide.

Molecular Properties

• Compound Name: 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide
• PubChem CID: 56969707
• Molecular Formula: C46H38IN3
• Molecular Weight: 759.74 g/mol
• Exact Mass: 759.21
• IUPAC Name: 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide
• SMILES: C[n+]1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[I-]
• InChI: InChI=1S/C46H38N3.HI/c1-47-39(31-25-37-27-33-45(34-28-37)48(41-15-6-2-7-16-41)42-17-8-3-9-18-42)23-14-24-40(47)32-26-38-29-35-46(36-30-38)49(43-19-10-4-11-20-43)44-21-12-5-13-22-44;/h2-36H,1H3;1H/q+1;/p-1
• InChIKey: PQLVPYJJZBVUSA-UHFFFAOYSA-M
• XLogP: 8.80
• TPSA: 10.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.74
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?

The IUPAC name of 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide (CID 56969707) is 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide.

What is the SMILES notation for 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?

The canonical SMILES for 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide is C[n+]1c(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cccc1/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.[I-].

What is the InChIKey of 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?

The InChIKey is PQLVPYJJZBVUSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H38N3.HI/c1-47-39(31-25-37-27-33-45(34-28-37)48(41-15-6-2-7-16-41)42-17-8-3-9-18-42)23-14-24-40(47)32-26-38-29-35-46(36-30-38)49(43-19-10-4-11-20-43)44-21-12-5-13-22-44;/h2-36H,1H3;1H/q+1;/p-1.

What are the key properties of 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide?

4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide has a molecular weight of 759.74 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[1-methyl-6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]-N,N-diphenylaniline iodide is sourced from PubChem (CID 56969707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).