4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline

C55H35N3 — CID 146382670

About 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline

4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline (PubChem CID 146382670) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline
• PubChem CID: 146382670
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline
• SMILES: c1cc(-c2nc(-c3ccc(-c4ccc(-c5cncc6ccccc56)cc4)cc3)cc(-c3cccc4ccccc34)n2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C55H35N3/c1-4-17-45-38(11-1)14-10-22-50(45)54-33-53(40-29-25-37(26-30-40)36-23-27-39(28-24-36)52-35-56-34-44-13-3-6-19-47(44)52)57-55(58-54)43-16-9-15-41(31-43)51-32-42-12-2-5-18-46(42)48-20-7-8-21-49(48)51/h1-35H
• InChIKey: YVDBDSKVPBBKBU-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	14.49
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 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline?

The IUPAC name of 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline (CID 146382670) is 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline.

What is the SMILES notation for 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline?

The canonical SMILES for 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline is c1cc(-c2nc(-c3ccc(-c4ccc(-c5cncc6ccccc56)cc4)cc3)cc(-c3cccc4ccccc34)n2)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline?

The InChIKey is YVDBDSKVPBBKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-4-17-45-38(11-1)14-10-22-50(45)54-33-53(40-29-25-37(26-30-40)36-23-27-39(28-24-36)52-35-56-34-44-13-3-6-19-47(44)52)57-55(58-54)43-16-9-15-41(31-43)51-32-42-12-2-5-18-46(42)48-20-7-8-21-49(48)51/h1-35H.

What are the key properties of 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline?

4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline is sourced from PubChem (CID 146382670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).