N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline

C54H59NS — CID 143481097

About N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline

N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline (PubChem CID 143481097) has the molecular formula C54H59NS and a molecular weight of 754.14 g/mol. Its IUPAC name is N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline
• PubChem CID: 143481097
• Molecular Formula: C54H59NS
• Molecular Weight: 754.14 g/mol
• Exact Mass: 753.44
• IUPAC Name: N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline
• SMILES: CC(C)(C)c1ccc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(CS(C)(C)C)cc4)cc3)c3ccc(/C=C/c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C54H59NS/c1-53(2,3)48-30-20-42(21-31-48)11-14-45-26-36-51(37-27-45)55(52-38-28-46(29-39-52)15-12-43-22-32-49(33-23-43)54(4,5)6)50-34-24-44(25-35-50)13-10-41-16-18-47(19-17-41)40-56(7,8)9/h10-39H,40H2,1-9H3/b13-10+,14-11+,15-12+
• InChIKey: YLZVAESNMBZSON-DZURWXOBSA-N
• XLogP: 15.46
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.14
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline?

The IUPAC name of N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline (CID 143481097) is N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline.

What is the SMILES notation for N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline?

The canonical SMILES for N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline is CC(C)(C)c1ccc(/C=C/c2ccc(N(c3ccc(/C=C/c4ccc(CS(C)(C)C)cc4)cc3)c3ccc(/C=C/c4ccc(C(C)(C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline?

The InChIKey is YLZVAESNMBZSON-DZURWXOBSA-N. The full InChI is InChI=1S/C54H59NS/c1-53(2,3)48-30-20-42(21-31-48)11-14-45-26-36-51(37-27-45)55(52-38-28-46(29-39-52)15-12-43-22-32-49(33-23-43)54(4,5)6)50-34-24-44(25-35-50)13-10-41-16-18-47(19-17-41)40-56(7,8)9/h10-39H,40H2,1-9H3/b13-10+,14-11+,15-12+.

What are the key properties of N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline?

N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline has a molecular weight of 754.14 g/mol, XLogP of 15.46, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline is sourced from PubChem (CID 143481097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).