2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine

C49H29NO — CID 134530996

About 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine

2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine (PubChem CID 134530996) has the molecular formula C49H29NO and a molecular weight of 647.78 g/mol. Its IUPAC name is 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine.

Molecular Properties

• Compound Name: 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine
• PubChem CID: 134530996
• Molecular Formula: C49H29NO
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.22
• IUPAC Name: 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine
• SMILES: c1ccc2cc3c(cc2c1)oc1ccc(-c2ccc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)cn2)cc13
• InChI: InChI=1S/C49H29NO/c1-2-12-31-28-47-43(25-30(31)11-1)42-27-33(22-24-46(42)51-47)45-23-21-34(29-50-45)48-38-17-7-9-19-40(38)49(41-20-10-8-18-39(41)48)44-26-32-13-3-4-14-35(32)36-15-5-6-16-37(36)44/h1-29H
• InChIKey: VQIUCXMOOLRHFB-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine?

The IUPAC name of 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine (CID 134530996) is 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine.

What is the SMILES notation for 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine?

The canonical SMILES for 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine is c1ccc2cc3c(cc2c1)oc1ccc(-c2ccc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)cn2)cc13.

What is the InChIKey of 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine?

The InChIKey is VQIUCXMOOLRHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NO/c1-2-12-31-28-47-43(25-30(31)11-1)42-27-33(22-24-46(42)51-47)45-23-21-34(29-50-45)48-38-17-7-9-19-40(38)49(41-20-10-8-18-39(41)48)44-26-32-13-3-4-14-35(32)36-15-5-6-16-37(36)44/h1-29H.

What are the key properties of 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine?

2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine has a molecular weight of 647.78 g/mol, XLogP of 13.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphtho[2,3-b][1]benzofuran-2-yl-5-(10-phenanthren-9-ylanthracen-9-yl)pyridine is sourced from PubChem (CID 134530996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).