4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol

C55H46N2S — CID 143060501

About 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol

4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol (PubChem CID 143060501) has the molecular formula C55H46N2S and a molecular weight of 767.05 g/mol. Its IUPAC name is 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol.

Molecular Properties

• Compound Name: 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol
• PubChem CID: 143060501
• Molecular Formula: C55H46N2S
• Molecular Weight: 767.05 g/mol
• Exact Mass: 766.34
• IUPAC Name: 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc(-c4ccc(/C=C/c5ccc(N(c6ccc(C)cc6)c6ccc(S)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C55H46N2S/c1-40-4-26-49(27-5-40)56(50-28-6-41(2)7-29-50)52-32-18-45(19-33-52)12-10-43-14-22-47(23-15-43)48-24-16-44(17-25-48)11-13-46-20-34-53(35-21-46)57(51-30-8-42(3)9-31-51)54-36-38-55(58)39-37-54/h4-39,58H,1-3H3/b12-10+,13-11+
• InChIKey: LDHWQWGGQMEFOT-DCIPZJNNSA-N
• XLogP: 15.85
• TPSA: 6.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.05
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol?

The IUPAC name of 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol (CID 143060501) is 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol.

What is the SMILES notation for 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol?

The canonical SMILES for 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol is Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C/c3ccc(-c4ccc(/C=C/c5ccc(N(c6ccc(C)cc6)c6ccc(S)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol?

The InChIKey is LDHWQWGGQMEFOT-DCIPZJNNSA-N. The full InChI is InChI=1S/C55H46N2S/c1-40-4-26-49(27-5-40)56(50-28-6-41(2)7-29-50)52-32-18-45(19-33-52)12-10-43-14-22-47(23-15-43)48-24-16-44(17-25-48)11-13-46-20-34-53(35-21-46)57(51-30-8-42(3)9-31-51)54-36-38-55(58)39-37-54/h4-39,58H,1-3H3/b12-10+,13-11+.

What are the key properties of 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol?

4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol has a molecular weight of 767.05 g/mol, XLogP of 15.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methyl-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]anilino)benzenethiol is sourced from PubChem (CID 143060501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).