6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine

C54H36N4 — CID 147077186

About 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine

6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 147077186) has the molecular formula C54H36N4 and a molecular weight of 740.91 g/mol. Its IUPAC name is 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
• PubChem CID: 147077186
• Molecular Formula: C54H36N4
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.29
• IUPAC Name: 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
• SMILES: C1=Cc2cc(-c3nc4ccccc4c4c3cc(-c3cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccn7)n6)c5)c3)c3ccccc34)ccc2CC1
• InChI: InChI=1S/C54H36N4/c1-2-15-36(16-3-1)50-34-51(58-54(57-50)49-26-10-11-29-55-49)41-21-13-19-39(31-41)38-18-12-20-40(30-38)46-33-47-52(44-23-7-6-22-43(44)46)45-24-8-9-25-48(45)56-53(47)42-28-27-35-14-4-5-17-37(35)32-42/h1-3,5-13,15-34H,4,14H2
• InChIKey: BGEWJRGDXGPBIZ-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 147077186) is 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine is C1=Cc2cc(-c3nc4ccccc4c4c3cc(-c3cccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccn7)n6)c5)c3)c3ccccc34)ccc2CC1.

What is the InChIKey of 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?

The InChIKey is BGEWJRGDXGPBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4/c1-2-15-36(16-3-1)50-34-51(58-54(57-50)49-26-10-11-29-55-49)41-21-13-19-39(31-41)38-18-12-20-40(30-38)46-33-47-52(44-23-7-6-22-43(44)46)45-24-8-9-25-48(45)56-53(47)42-28-27-35-14-4-5-17-37(35)32-42/h1-3,5-13,15-34H,4,14H2.

What are the key properties of 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine?

6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 740.91 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,6-dihydronaphthalen-2-yl)-8-[3-[3-(6-phenyl-2-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 147077186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).