3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine

C42H24N2O — CID 90141708

About 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine

3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine (PubChem CID 90141708) has the molecular formula C42H24N2O and a molecular weight of 572.67 g/mol. Its IUPAC name is 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
• PubChem CID: 90141708
• Molecular Formula: C42H24N2O
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.19
• IUPAC Name: 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine
• SMILES: c1ccc2c(c1)cc(-c1ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c3ccccc13)c1oc3ccccc3c12
• InChI: InChI=1S/C42H24N2O/c1-2-12-26-25(11-1)23-36(42-39(26)35-19-9-10-20-38(35)45-42)31-21-22-32(28-14-4-3-13-27(28)31)37-24-43-40-33-17-7-5-15-29(33)30-16-6-8-18-34(30)41(40)44-37/h1-24H
• InChIKey: MXJBRXIGHDEILW-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine (CID 90141708) is 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine is c1ccc2c(c1)cc(-c1ccc(-c3cnc4c5ccccc5c5ccccc5c4n3)c3ccccc13)c1oc3ccccc3c12.

What is the InChIKey of 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine?

The InChIKey is MXJBRXIGHDEILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O/c1-2-12-26-25(11-1)23-36(42-39(26)35-19-9-10-20-38(35)45-42)31-21-22-32(28-14-4-3-13-27(28)31)37-24-43-40-33-17-7-5-15-29(33)30-16-6-8-18-34(30)41(40)44-37/h1-24H.

What are the key properties of 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine?

3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine has a molecular weight of 572.67 g/mol, XLogP of 11.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-naphtho[2,1-b][1]benzofuran-6-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 90141708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).