N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline

C64H66N2O3 — CID 59012520

About N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline

N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline (PubChem CID 59012520) has the molecular formula C64H66N2O3 and a molecular weight of 911.24 g/mol. Its IUPAC name is N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline
• PubChem CID: 59012520
• Molecular Formula: C64H66N2O3
• Molecular Weight: 911.24 g/mol
• Exact Mass: 910.51
• IUPAC Name: N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline
• SMILES: CCC1(COCCCCCCCCOc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(C)cc5C)cc4)cc3)cc2)COC1
• InChI: InChI=1S/C64H66N2O3/c1-4-64(47-68-48-64)46-67-43-15-7-5-6-8-16-44-69-62-40-38-59(39-41-62)65(57-30-22-53(23-31-57)51-17-11-9-12-18-51)58-32-24-55(25-33-58)56-28-36-61(37-29-56)66(63-42-21-49(2)45-50(63)3)60-34-26-54(27-35-60)52-19-13-10-14-20-52/h9-14,17-42,45H,4-8,15-16,43-44,46-48H2,1-3H3
• InChIKey: NSEWNGRHCSDJNG-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.24
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline (CID 59012520) is N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline is CCC1(COCCCCCCCCOc2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(C)cc5C)cc4)cc3)cc2)COC1.

What is the InChIKey of N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline?

The InChIKey is NSEWNGRHCSDJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66N2O3/c1-4-64(47-68-48-64)46-67-43-15-7-5-6-8-16-44-69-62-40-38-59(39-41-62)65(57-30-22-53(23-31-57)51-17-11-9-12-18-51)58-32-24-55(25-33-58)56-28-36-61(37-29-56)66(63-42-21-49(2)45-50(63)3)60-34-26-54(27-35-60)52-19-13-10-14-20-52/h9-14,17-42,45H,4-8,15-16,43-44,46-48H2,1-3H3.

What are the key properties of N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline?

N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline has a molecular weight of 911.24 g/mol, XLogP of 17.41, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 59012520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).