2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran

C48H30O — CID 90433458

About 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran

2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 90433458) has the molecular formula C48H30O and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 90433458
• Molecular Formula: C48H30O
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.23
• IUPAC Name: 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
• SMILES: c1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccc6oc7cc8ccccc8cc7c6c5)c4)c4ccccc34)c2)cc1
• InChI: InChI=1S/C48H30O/c1-2-12-31(13-3-1)32-16-10-18-37(26-32)47-39-20-6-8-22-41(39)48(42-23-9-7-21-40(42)47)38-19-11-17-33(27-38)36-24-25-45-43(29-36)44-28-34-14-4-5-15-35(34)30-46(44)49-45/h1-30H
• InChIKey: MJDBEFXFTRJYBX-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	13.71
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 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (CID 90433458) is 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is c1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc(-c5ccc6oc7cc8ccccc8cc7c6c5)c4)c4ccccc34)c2)cc1.

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

The InChIKey is MJDBEFXFTRJYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O/c1-2-12-31(13-3-1)32-16-10-18-37(26-32)47-39-20-6-8-22-41(39)48(42-23-9-7-21-40(42)47)38-19-11-17-33(27-38)36-24-25-45-43(29-36)44-28-34-14-4-5-15-35(34)30-46(44)49-45/h1-30H.

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

2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 622.77 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 90433458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).