9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene

C46H32 — CID 143848226

About 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene

9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene (PubChem CID 143848226) has the molecular formula C46H32 and a molecular weight of 584.76 g/mol. Its IUPAC name is 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene.

Molecular Properties

• Compound Name: 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene
• PubChem CID: 143848226
• Molecular Formula: C46H32
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.25
• IUPAC Name: 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene
• SMILES: C1=CCC(c2ccc3cc(-c4cccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c4)ccc3c2)C=C1
• InChI: InChI=1S/C46H32/c1-2-12-31(13-3-1)34-24-25-37-29-35(26-27-36(37)28-34)33-16-10-17-38(30-33)45-41-19-6-8-21-43(41)46(44-22-9-7-20-42(44)45)40-23-11-15-32-14-4-5-18-39(32)40/h1-12,14-31H,13H2
• InChIKey: MZXKLMJSCGEQGG-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene?

The IUPAC name of 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene (CID 143848226) is 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene.

What is the SMILES notation for 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene?

The canonical SMILES for 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene is C1=CCC(c2ccc3cc(-c4cccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)c4)ccc3c2)C=C1.

What is the InChIKey of 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene?

The InChIKey is MZXKLMJSCGEQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32/c1-2-12-31(13-3-1)34-24-25-37-29-35(26-27-36(37)28-34)33-16-10-17-38(30-33)45-41-19-6-8-21-43(41)46(44-22-9-7-20-42(44)45)40-23-11-15-32-14-4-5-18-39(32)40/h1-12,14-31H,13H2.

What are the key properties of 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene?

9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene has a molecular weight of 584.76 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(6-cyclohexa-2,4-dien-1-ylnaphthalen-2-yl)phenyl]-10-naphthalen-1-ylanthracene is sourced from PubChem (CID 143848226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).