3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline

C56H48N2 — CID 89006407

About 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline

3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline (PubChem CID 89006407) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline.

Molecular Properties

• Compound Name: 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline
• PubChem CID: 89006407
• Molecular Formula: C56H48N2
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.38
• IUPAC Name: 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline
• SMILES: CC(C)(C)c1cc(N(c2ccccc2)c2ccc(C=Cc3ccccc3)cc2)ccc1-c1ccc(N(c2ccccc2)c2ccc(C=Cc3ccccc3)cc2)cc1
• InChI: InChI=1S/C56H48N2/c1-56(2,3)55-42-53(58(49-22-14-7-15-23-49)51-36-30-46(31-37-51)27-25-44-18-10-5-11-19-44)40-41-54(55)47-32-38-52(39-33-47)57(48-20-12-6-13-21-48)50-34-28-45(29-35-50)26-24-43-16-8-4-9-17-43/h4-42H,1-3H3
• InChIKey: AIFXUHIHBPCTCF-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	15.93
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 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline?

The IUPAC name of 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline (CID 89006407) is 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline.

What is the SMILES notation for 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline?

The canonical SMILES for 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline is CC(C)(C)c1cc(N(c2ccccc2)c2ccc(C=Cc3ccccc3)cc2)ccc1-c1ccc(N(c2ccccc2)c2ccc(C=Cc3ccccc3)cc2)cc1.

What is the InChIKey of 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline?

The InChIKey is AIFXUHIHBPCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2/c1-56(2,3)55-42-53(58(49-22-14-7-15-23-49)51-36-30-46(31-37-51)27-25-44-18-10-5-11-19-44)40-41-54(55)47-32-38-52(39-33-47)57(48-20-12-6-13-21-48)50-34-28-45(29-35-50)26-24-43-16-8-4-9-17-43/h4-42H,1-3H3.

What are the key properties of 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline?

3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline has a molecular weight of 749.01 g/mol, XLogP of 15.93, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-phenyl-N-[4-(2-phenylethenyl)phenyl]-4-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]aniline is sourced from PubChem (CID 89006407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).