6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran

C49H32O — CID 88569932

About 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran

6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran (PubChem CID 88569932) has the molecular formula C49H32O and a molecular weight of 636.79 g/mol. Its IUPAC name is 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 88569932
• Molecular Formula: C49H32O
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.25
• IUPAC Name: 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran
• SMILES: Cc1ccc2c(-c3ccccc3)c3cc(-c4cccc(-c5cc6ccccc6c6c5oc5ccccc56)c4)ccc3c(-c3ccccc3)c2c1
• InChI: InChI=1S/C49H32O/c1-31-23-25-39-43(27-31)46(32-13-4-2-5-14-32)40-26-24-35(29-44(40)47(39)33-15-6-3-7-16-33)34-18-12-19-36(28-34)42-30-37-17-8-9-20-38(37)48-41-21-10-11-22-45(41)50-49(42)48/h2-30H,1H3
• InChIKey: LBKYDKBESWDOOB-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran (CID 88569932) is 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran is Cc1ccc2c(-c3ccccc3)c3cc(-c4cccc(-c5cc6ccccc6c6c5oc5ccccc56)c4)ccc3c(-c3ccccc3)c2c1.

What is the InChIKey of 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran?

The InChIKey is LBKYDKBESWDOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O/c1-31-23-25-39-43(27-31)46(32-13-4-2-5-14-32)40-26-24-35(29-44(40)47(39)33-15-6-3-7-16-33)34-18-12-19-36(28-34)42-30-37-17-8-9-20-38(37)48-41-21-10-11-22-45(41)50-49(42)48/h2-30H,1H3.

What are the key properties of 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran?

6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran has a molecular weight of 636.79 g/mol, XLogP of 14.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(6-methyl-9,10-diphenylanthracen-2-yl)phenyl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 88569932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).