3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline

C50H28F4N6 — CID 155085168

About 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline

3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline (PubChem CID 155085168) has the molecular formula C50H28F4N6 and a molecular weight of 788.81 g/mol. Its IUPAC name is 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline
• PubChem CID: 155085168
• Molecular Formula: C50H28F4N6
• Molecular Weight: 788.81 g/mol
• Exact Mass: 788.23
• IUPAC Name: 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline
• SMILES: Fc1cc(-c2cc(-c3cc(F)c(-c4cnc5c(ccc6cccnc65)c4)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cnc2c(c1)C=CC1CC=CN=C21
• InChI: InChI=1S/C50H28F4N6/c51-38-20-34(21-39(52)44(38)36-18-31-12-10-28-7-3-15-55-46(28)48(31)57-25-36)42-24-43(60-50(59-42)33-14-9-27-5-1-2-6-30(27)17-33)35-22-40(53)45(41(54)23-35)37-19-32-13-11-29-8-4-16-56-47(29)49(32)58-26-37/h1-7,9-26,29H,8H2
• InChIKey: NJISLVUJGOTWPP-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 76.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.81
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline?

The IUPAC name of 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline (CID 155085168) is 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline.

What is the SMILES notation for 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline?

The canonical SMILES for 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline is Fc1cc(-c2cc(-c3cc(F)c(-c4cnc5c(ccc6cccnc65)c4)c(F)c3)nc(-c3ccc4ccccc4c3)n2)cc(F)c1-c1cnc2c(c1)C=CC1CC=CN=C21.

What is the InChIKey of 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline?

The InChIKey is NJISLVUJGOTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28F4N6/c51-38-20-34(21-39(52)44(38)36-18-31-12-10-28-7-3-15-55-46(28)48(31)57-25-36)42-24-43(60-50(59-42)33-14-9-27-5-1-2-6-30(27)17-33)35-22-40(53)45(41(54)23-35)37-19-32-13-11-29-8-4-16-56-47(29)49(32)58-26-37/h1-7,9-26,29H,8H2.

What are the key properties of 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline?

3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline has a molecular weight of 788.81 g/mol, XLogP of 12.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[4-(6a,7-dihydro-1,10-phenanthrolin-3-yl)-3,5-difluorophenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-2,6-difluorophenyl]-1,10-phenanthroline is sourced from PubChem (CID 155085168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).