2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline

C54H34N2 — CID 89279802

About 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline

2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline (PubChem CID 89279802) has the molecular formula C54H34N2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline.

Molecular Properties

• Compound Name: 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline
• PubChem CID: 89279802
• Molecular Formula: C54H34N2
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.27
• IUPAC Name: 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline
• SMILES: c1cc(-c2cccc3ccccc23)cc(-c2nc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)nc3ccccc23)c1
• InChI: InChI=1S/C54H34N2/c1-2-16-37-32-40(31-30-35(37)14-1)52-47-25-7-5-23-45(47)51(46-24-6-8-26-48(46)52)39-19-12-21-42(34-39)54-55-50-29-10-9-27-49(50)53(56-54)41-20-11-18-38(33-41)44-28-13-17-36-15-3-4-22-43(36)44/h1-34H
• InChIKey: QDEJGOFZDMUHPB-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline?

The IUPAC name of 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline (CID 89279802) is 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline.

What is the SMILES notation for 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline?

The canonical SMILES for 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline is c1cc(-c2cccc3ccccc23)cc(-c2nc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)nc3ccccc23)c1.

What is the InChIKey of 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline?

The InChIKey is QDEJGOFZDMUHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2/c1-2-16-37-32-40(31-30-35(37)14-1)52-47-25-7-5-23-45(47)51(46-24-6-8-26-48(46)52)39-19-12-21-42(34-39)54-55-50-29-10-9-27-49(50)53(56-54)41-20-11-18-38(33-41)44-28-13-17-36-15-3-4-22-43(36)44/h1-34H.

What are the key properties of 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline?

2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline has a molecular weight of 710.88 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-(3-naphthalen-1-ylphenyl)quinazoline is sourced from PubChem (CID 89279802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).