2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C42H26N2O — CID 166509123

About 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166509123) has the molecular formula C42H26N2O and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 166509123
• Molecular Formula: C42H26N2O
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.20
• IUPAC Name: 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc2c(-c3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)c6ccccc56)cc4)o3)cccc2c1
• InChI: InChI=1S/C42H26N2O/c1-2-10-32-27(7-1)8-5-13-37(32)40-25-24-39(45-40)29-16-14-28(15-17-29)33-21-22-36(35-12-4-3-11-34(33)35)38-23-20-31-19-18-30-9-6-26-43-41(30)42(31)44-38/h1-26H
• InChIKey: VSMRXAKGOZJDGQ-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	11.35
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 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166509123) is 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc2c(-c3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)c6ccccc56)cc4)o3)cccc2c1.

What is the InChIKey of 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is VSMRXAKGOZJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2O/c1-2-10-32-27(7-1)8-5-13-37(32)40-25-24-39(45-40)29-16-14-28(15-17-29)33-21-22-36(35-12-4-3-11-34(33)35)38-23-20-31-19-18-30-9-6-26-43-41(30)42(31)44-38/h1-26H.

What are the key properties of 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 574.68 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166509123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).