4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline

C49H49N3 — CID 99649280

About 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 99649280) has the molecular formula C49H49N3 and a molecular weight of 679.95 g/mol. Its IUPAC name is 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 99649280
• Molecular Formula: C49H49N3
• Molecular Weight: 679.95 g/mol
• Exact Mass: 679.39
• IUPAC Name: 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(/C=C/c2ccc(C(c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C49H49N3/c1-50(2)46-31-19-40(20-32-46)10-7-37-13-25-43(26-14-37)49(44-27-15-38(16-28-44)8-11-41-21-33-47(34-22-41)51(3)4)45-29-17-39(18-30-45)9-12-42-23-35-48(36-24-42)52(5)6/h7-36,49H,1-6H3/b10-7+,11-8+,12-9+
• InChIKey: PXYAHJMFXOSNQX-SRDSWEMOSA-N
• XLogP: 11.58
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.95
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline (CID 99649280) is 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2ccc(C(c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)c3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline?

The InChIKey is PXYAHJMFXOSNQX-SRDSWEMOSA-N. The full InChI is InChI=1S/C49H49N3/c1-50(2)46-31-19-40(20-32-46)10-7-37-13-25-43(26-14-37)49(44-27-15-38(16-28-44)8-11-41-21-33-47(34-22-41)51(3)4)45-29-17-39(18-30-45)9-12-42-23-35-48(36-24-42)52(5)6/h7-36,49H,1-6H3/b10-7+,11-8+,12-9+.

What are the key properties of 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline?

4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 679.95 g/mol, XLogP of 11.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 99649280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).