[4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol

C50H40N2O2 — CID 118642786

About [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol

[4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol (PubChem CID 118642786) has the molecular formula C50H40N2O2 and a molecular weight of 700.88 g/mol. Its IUPAC name is [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol.

Molecular Properties

• Compound Name: [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol
• PubChem CID: 118642786
• Molecular Formula: C50H40N2O2
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.31
• IUPAC Name: [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol
• SMILES: COc1ccc(C(C)(c2ccccc2)c2ccc(CO)c(C(=C=Nc3ccccc3)c3ccccc3)c2)cc1C(=C=Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C50H40N2O2/c1-50(40-22-12-5-13-23-40,41-29-28-39(36-53)45(32-41)47(37-18-8-3-9-19-37)34-51-43-24-14-6-15-25-43)42-30-31-49(54-2)46(33-42)48(38-20-10-4-11-21-38)35-52-44-26-16-7-17-27-44/h3-33,53H,36H2,1-2H3
• InChIKey: AHJDPPJQIAUABV-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 54.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol?

The IUPAC name of [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol (CID 118642786) is [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol.

What is the SMILES notation for [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol?

The canonical SMILES for [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol is COc1ccc(C(C)(c2ccccc2)c2ccc(CO)c(C(=C=Nc3ccccc3)c3ccccc3)c2)cc1C(=C=Nc1ccccc1)c1ccccc1.

What is the InChIKey of [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol?

The InChIKey is AHJDPPJQIAUABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N2O2/c1-50(40-22-12-5-13-23-40,41-29-28-39(36-53)45(32-41)47(37-18-8-3-9-19-37)34-51-43-24-14-6-15-25-43)42-30-31-49(54-2)46(33-42)48(38-20-10-4-11-21-38)35-52-44-26-16-7-17-27-44/h3-33,53H,36H2,1-2H3.

What are the key properties of [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol?

[4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol has a molecular weight of 700.88 g/mol, XLogP of 11.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-methoxy-3-(1-phenyl-2-phenyliminoethenyl)phenyl]-1-phenylethyl]-2-(1-phenyl-2-phenyliminoethenyl)phenyl]methanol is sourced from PubChem (CID 118642786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).