2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline

C48H43N — CID 123769354

About 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline

2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline (PubChem CID 123769354) has the molecular formula C48H43N and a molecular weight of 633.88 g/mol. Its IUPAC name is 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline
• PubChem CID: 123769354
• Molecular Formula: C48H43N
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.34
• IUPAC Name: 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline
• SMILES: Cc1ccc(C)c(N(c2ccc(C=CC=CC=CC=Cc3ccccc3)cc2)c2ccc(/C=C/C=CC=CC=Cc3ccccc3)cc2)c1
• InChI: InChI=1S/C48H43N/c1-40-29-30-41(2)48(39-40)49(46-35-31-44(32-36-46)27-15-9-5-3-7-13-21-42-23-17-11-18-24-42)47-37-33-45(34-38-47)28-16-10-6-4-8-14-22-43-25-19-12-20-26-43/h3-39H,1-2H3/b7-3?,8-4?,9-5?,10-6?,21-13?,22-14?,27-15+,28-16?
• InChIKey: RQRUNRIAOOZWNL-BVKKGCSRSA-N
• XLogP: 13.45
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline?

The IUPAC name of 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline (CID 123769354) is 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline.

What is the SMILES notation for 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline?

The canonical SMILES for 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline is Cc1ccc(C)c(N(c2ccc(C=CC=CC=CC=Cc3ccccc3)cc2)c2ccc(/C=C/C=CC=CC=Cc3ccccc3)cc2)c1.

What is the InChIKey of 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline?

The InChIKey is RQRUNRIAOOZWNL-BVKKGCSRSA-N. The full InChI is InChI=1S/C48H43N/c1-40-29-30-41(2)48(39-40)49(46-35-31-44(32-36-46)27-15-9-5-3-7-13-21-42-23-17-11-18-24-42)47-37-33-45(34-38-47)28-16-10-6-4-8-14-22-43-25-19-12-20-26-43/h3-39H,1-2H3/b7-3?,8-4?,9-5?,10-6?,21-13?,22-14?,27-15+,28-16?.

What are the key properties of 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline?

2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline has a molecular weight of 633.88 g/mol, XLogP of 13.45, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-N-[4-[(1E)-8-phenylocta-1,3,5,7-tetraenyl]phenyl]-N-[4-(8-phenylocta-1,3,5,7-tetraenyl)phenyl]aniline is sourced from PubChem (CID 123769354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).