2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine

C50H32N2O — CID 118503419

About 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine

2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine (PubChem CID 118503419) has the molecular formula C50H32N2O and a molecular weight of 676.82 g/mol. Its IUPAC name is 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine
• PubChem CID: 118503419
• Molecular Formula: C50H32N2O
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.25
• IUPAC Name: 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine
• SMILES: C1=c2ccccc2=CC2c3cc(-c4ncc(-c5ccc(-c6c7ccccc7c(-c7ccc8ccccc8c7)c7ccccc67)cc5)cn4)ccc3OC12
• InChI: InChI=1S/C50H32N2O/c1-2-10-34-25-37(22-19-31(34)9-1)49-42-15-7-5-13-40(42)48(41-14-6-8-16-43(41)49)33-20-17-32(18-21-33)39-29-51-50(52-30-39)38-23-24-46-44(27-38)45-26-35-11-3-4-12-36(35)28-47(45)53-46/h1-30,45,47H
• InChIKey: MHNQLJLGKULZHE-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine?

The IUPAC name of 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine (CID 118503419) is 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine.

What is the SMILES notation for 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine?

The canonical SMILES for 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine is C1=c2ccccc2=CC2c3cc(-c4ncc(-c5ccc(-c6c7ccccc7c(-c7ccc8ccccc8c7)c7ccccc67)cc5)cn4)ccc3OC12.

What is the InChIKey of 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine?

The InChIKey is MHNQLJLGKULZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2O/c1-2-10-34-25-37(22-19-31(34)9-1)49-42-15-7-5-13-40(42)48(41-14-6-8-16-43(41)49)33-20-17-32(18-21-33)39-29-51-50(52-30-39)38-23-24-46-44(27-38)45-26-35-11-3-4-12-36(35)28-47(45)53-46/h1-30,45,47H.

What are the key properties of 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine?

2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine has a molecular weight of 676.82 g/mol, XLogP of 10.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5a,11a-dihydronaphtho[2,3-b][1]benzofuran-2-yl)-5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyrimidine is sourced from PubChem (CID 118503419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).