2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran

C50H30O — CID 146652604

About 2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran

2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 146652604) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 146652604
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4cc(-c5ccc6oc7cc8ccccc8cc7c6c5)c5ccccc5c4)c4ccccc34)ccc2c1
• InChI: InChI=1S/C50H30O/c1-2-12-32-25-37(22-21-31(32)11-1)49-40-17-7-9-19-42(40)50(43-20-10-8-18-41(43)49)38-26-35-15-5-6-16-39(35)44(29-38)36-23-24-47-45(28-36)46-27-33-13-3-4-14-34(33)30-48(46)51-47/h1-30H
• InChIKey: PVZZRRLUFIVEPU-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	14.35
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-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran (CID 146652604) is 2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran is c1ccc2cc(-c3c4ccccc4c(-c4cc(-c5ccc6oc7cc8ccccc8cc7c6c5)c5ccccc5c4)c4ccccc34)ccc2c1.

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

The InChIKey is PVZZRRLUFIVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-12-32-25-37(22-21-31(32)11-1)49-40-17-7-9-19-42(40)50(43-20-10-8-18-41(43)49)38-26-35-15-5-6-16-39(35)44(29-38)36-23-24-47-45(28-36)46-27-33-13-3-4-14-34(33)30-48(46)51-47/h1-30H.

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

2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 146652604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).