1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine

C54H46N2 — CID 67099589

About 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine

1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine (PubChem CID 67099589) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
• PubChem CID: 67099589
• Molecular Formula: C54H46N2
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.37
• IUPAC Name: 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine
• SMILES: Cc1ccc(N(c2ccc(/C=C/c3ccccc3C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4C)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C54H46N2/c1-39-17-29-47(30-18-39)55(49-33-23-43(24-34-49)21-27-45-13-7-5-11-41(45)3)53-37-38-54(52-16-10-9-15-51(52)53)56(48-31-19-40(2)20-32-48)50-35-25-44(26-36-50)22-28-46-14-8-6-12-42(46)4/h5-38H,1-4H3/b27-21+,28-22+
• InChIKey: DXKDDURJNKSPMN-GPAWKIAZSA-N
• XLogP: 15.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	15.35
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 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine?

The IUPAC name of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine (CID 67099589) is 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine.

What is the SMILES notation for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine?

The canonical SMILES for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine is Cc1ccc(N(c2ccc(/C=C/c3ccccc3C)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4C)cc3)c3ccccc23)cc1.

What is the InChIKey of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine?

The InChIKey is DXKDDURJNKSPMN-GPAWKIAZSA-N. The full InChI is InChI=1S/C54H46N2/c1-39-17-29-47(30-18-39)55(49-33-23-43(24-34-49)21-27-45-13-7-5-11-41(45)3)53-37-38-54(52-16-10-9-15-51(52)53)56(48-31-19-40(2)20-32-48)50-35-25-44(26-36-50)22-28-46-14-8-6-12-42(46)4/h5-38H,1-4H3/b27-21+,28-22+.

What are the key properties of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine?

1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine has a molecular weight of 722.98 g/mol, XLogP of 15.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis[4-[(E)-2-(2-methylphenyl)ethenyl]phenyl]naphthalene-1,4-diamine is sourced from PubChem (CID 67099589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).