6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline

C39H29N3 — CID 174287480

About 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline

6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline (PubChem CID 174287480) has the molecular formula C39H29N3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline.

Molecular Properties

• Compound Name: 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline
• PubChem CID: 174287480
• Molecular Formula: C39H29N3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.24
• IUPAC Name: 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline
• SMILES: CCC1C(c2cc3c4ccncc4ccc3c3ccccc23)=NC(c2ccccc2)=NC1c1ccc2ccccc2c1
• InChI: InChI=1S/C39H29N3/c1-2-30-37(28-17-16-25-10-6-7-13-27(25)22-28)41-39(26-11-4-3-5-12-26)42-38(30)36-23-35-31-20-21-40-24-29(31)18-19-34(35)32-14-8-9-15-33(32)36/h3-24,30,37H,2H2,1H3
• InChIKey: IIFGCTROVVKDBN-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	9.71
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 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline?

The IUPAC name of 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline (CID 174287480) is 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline.

What is the SMILES notation for 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline?

The canonical SMILES for 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline is CCC1C(c2cc3c4ccncc4ccc3c3ccccc23)=NC(c2ccccc2)=NC1c1ccc2ccccc2c1.

What is the InChIKey of 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline?

The InChIKey is IIFGCTROVVKDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N3/c1-2-30-37(28-17-16-25-10-6-7-13-27(25)22-28)41-39(26-11-4-3-5-12-26)42-38(30)36-23-35-31-20-21-40-24-29(31)18-19-34(35)32-14-8-9-15-33(32)36/h3-24,30,37H,2H2,1H3.

What are the key properties of 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline?

6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline has a molecular weight of 539.68 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-ethyl-4-naphthalen-2-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)naphtho[2,1-f]isoquinoline is sourced from PubChem (CID 174287480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).