1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine

C58H48N2 — CID 121368155

About 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine

1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine (PubChem CID 121368155) has the molecular formula C58H48N2 and a molecular weight of 773.04 g/mol. Its IUPAC name is 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine
• PubChem CID: 121368155
• Molecular Formula: C58H48N2
• Molecular Weight: 773.04 g/mol
• Exact Mass: 772.38
• IUPAC Name: 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine
• SMILES: Cc1ccc(N(c2ccc(/C=C/c3ccccc3)cc2)c2ccc(/C=C/C=C/c3ccccc3)c(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4)cc3)c2)cc1
• InChI: InChI=1S/C58H48N2/c1-45-22-35-53(36-23-45)59(54-39-30-50(31-40-54)28-26-48-16-8-4-9-17-48)57-43-34-52(21-13-12-20-47-14-6-3-7-15-47)58(44-57)60(55-37-24-46(2)25-38-55)56-41-32-51(33-42-56)29-27-49-18-10-5-11-19-49/h3-44H,1-2H3/b20-12+,21-13+,28-26+,29-27+
• InChIKey: RXJRNAQYVUZUKX-JLQMUSSFSA-N
• XLogP: 16.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.04
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine (CID 121368155) is 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine is Cc1ccc(N(c2ccc(/C=C/c3ccccc3)cc2)c2ccc(/C=C/C=C/c3ccccc3)c(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccccc4)cc3)c2)cc1.

What is the InChIKey of 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine?

The InChIKey is RXJRNAQYVUZUKX-JLQMUSSFSA-N. The full InChI is InChI=1S/C58H48N2/c1-45-22-35-53(36-23-45)59(54-39-30-50(31-40-54)28-26-48-16-8-4-9-17-48)57-43-34-52(21-13-12-20-47-14-6-3-7-15-47)58(44-57)60(55-37-24-46(2)25-38-55)56-41-32-51(33-42-56)29-27-49-18-10-5-11-19-49/h3-44H,1-2H3/b20-12+,21-13+,28-26+,29-27+.

What are the key properties of 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine?

1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine has a molecular weight of 773.04 g/mol, XLogP of 16.31, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(4-methylphenyl)-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-N,3-N-bis[4-[(E)-2-phenylethenyl]phenyl]benzene-1,3-diamine is sourced from PubChem (CID 121368155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).