N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline

C60H58N2 — CID 89067945

About N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline

N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline (PubChem CID 89067945) has the molecular formula C60H58N2 and a molecular weight of 807.14 g/mol. Its IUPAC name is N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline.

Molecular Properties

• Compound Name: N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline
• PubChem CID: 89067945
• Molecular Formula: C60H58N2
• Molecular Weight: 807.14 g/mol
• Exact Mass: 806.46
• IUPAC Name: N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline
• SMILES: Cc1cccc(N(c2ccc(-c3ccc(/C=C/c4ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C60H58N2/c1-43-11-9-13-57(41-43)61(55-37-29-51(30-38-55)59(3,4)5)53-33-25-49(26-34-53)47-21-17-45(18-22-47)15-16-46-19-23-48(24-20-46)50-27-35-54(36-28-50)62(58-14-10-12-44(2)42-58)56-39-31-52(32-40-56)60(6,7)8/h9-42H,1-8H3/b16-15+
• InChIKey: VHDAQWBCJAYNQD-FOCLMDBBSA-N
• XLogP: 17.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.14
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline?

The IUPAC name of N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline (CID 89067945) is N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline.

What is the SMILES notation for N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline?

The canonical SMILES for N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline is Cc1cccc(N(c2ccc(-c3ccc(/C=C/c4ccc(-c5ccc(N(c6ccc(C(C)(C)C)cc6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline?

The InChIKey is VHDAQWBCJAYNQD-FOCLMDBBSA-N. The full InChI is InChI=1S/C60H58N2/c1-43-11-9-13-57(41-43)61(55-37-29-51(30-38-55)59(3,4)5)53-33-25-49(26-34-53)47-21-17-45(18-22-47)15-16-46-19-23-48(24-20-46)50-27-35-54(36-28-50)62(58-14-10-12-44(2)42-58)56-39-31-52(32-40-56)60(6,7)8/h9-42H,1-8H3/b16-15+.

What are the key properties of N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline?

N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline has a molecular weight of 807.14 g/mol, XLogP of 17.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline is sourced from PubChem (CID 89067945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).