aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine

C54H44N2O2 — CID 144704007

About aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine

aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine (PubChem CID 144704007) has the molecular formula C54H44N2O2 and a molecular weight of 752.96 g/mol. Its IUPAC name is aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine.

Molecular Properties

• Compound Name: aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
• PubChem CID: 144704007
• Molecular Formula: C54H44N2O2
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.34
• IUPAC Name: aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine
• SMILES: COc1ccc(C2(c3ccc(OC)c(C(=C=Nc4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1Cc1ccccc1.Nc1ccccc1
• InChI: InChI=1S/C48H37NO2.C6H7N/c1-50-46-28-26-37(31-36(46)30-34-16-6-3-7-17-34)48(44-24-14-12-22-40(44)41-23-13-15-25-45(41)48)38-27-29-47(51-2)42(32-38)43(35-18-8-4-9-19-35)33-49-39-20-10-5-11-21-39;7-6-4-2-1-3-5-6/h3-29,31-32H,30H2,1-2H3;1-5H,7H2
• InChIKey: KSDIKCJNWLZZPZ-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 56.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?

The IUPAC name of aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine (CID 144704007) is aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine.

What is the SMILES notation for aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?

The canonical SMILES for aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine is COc1ccc(C2(c3ccc(OC)c(C(=C=Nc4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc32)cc1Cc1ccccc1.Nc1ccccc1.

What is the InChIKey of aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?

The InChIKey is KSDIKCJNWLZZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NO2.C6H7N/c1-50-46-28-26-37(31-36(46)30-34-16-6-3-7-17-34)48(44-24-14-12-22-40(44)41-23-13-15-25-45(41)48)38-27-29-47(51-2)42(32-38)43(35-18-8-4-9-19-35)33-49-39-20-10-5-11-21-39;7-6-4-2-1-3-5-6/h3-29,31-32H,30H2,1-2H3;1-5H,7H2.

What are the key properties of aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine?

aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine has a molecular weight of 752.96 g/mol, XLogP of 12.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;2-[5-[9-(3-benzyl-4-methoxyphenyl)fluoren-9-yl]-2-methoxyphenyl]-N,2-diphenylethenimine is sourced from PubChem (CID 144704007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).