2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline

C59H41N — CID 145003653

About 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline

2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline (PubChem CID 145003653) has the molecular formula C59H41N and a molecular weight of 763.98 g/mol. Its IUPAC name is 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline.

Molecular Properties

• Compound Name: 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline
• PubChem CID: 145003653
• Molecular Formula: C59H41N
• Molecular Weight: 763.98 g/mol
• Exact Mass: 763.32
• IUPAC Name: 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline
• SMILES: CN(c1ccccc1)c1ccccc1/C=C/c1ccc2cc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)ccc2c1
• InChI: InChI=1S/C59H41N/c1-60(52-18-3-2-4-19-52)57-22-12-9-15-43(57)25-23-40-24-26-47-36-48(30-29-46(47)35-40)49-33-34-55-56(39-49)59(51-32-28-42-14-6-8-17-45(42)38-51)54-21-11-10-20-53(54)58(55)50-31-27-41-13-5-7-16-44(41)37-50/h2-39H,1H3/b25-23+
• InChIKey: VQESUXJYORQRGC-WJTDDFOZSA-N
• XLogP: 16.39
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.98
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline?

The IUPAC name of 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline (CID 145003653) is 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline.

What is the SMILES notation for 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline?

The canonical SMILES for 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline is CN(c1ccccc1)c1ccccc1/C=C/c1ccc2cc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)ccc2c1.

What is the InChIKey of 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline?

The InChIKey is VQESUXJYORQRGC-WJTDDFOZSA-N. The full InChI is InChI=1S/C59H41N/c1-60(52-18-3-2-4-19-52)57-22-12-9-15-43(57)25-23-40-24-26-47-36-48(30-29-46(47)35-40)49-33-34-55-56(39-49)59(51-32-28-42-14-6-8-17-45(42)38-51)54-21-11-10-20-53(54)58(55)50-31-27-41-13-5-7-16-44(41)37-50/h2-39H,1H3/b25-23+.

What are the key properties of 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline?

2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline has a molecular weight of 763.98 g/mol, XLogP of 16.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]ethenyl]-N-methyl-N-phenylaniline is sourced from PubChem (CID 145003653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).