6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline

C44H26N4 — CID 134599349

About 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline

6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 134599349) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
• PubChem CID: 134599349
• Molecular Formula: C44H26N4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.22
• IUPAC Name: 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
• SMILES: c1cnc(-c2ccc(-c3cccc(-c4ccc5cc(-c6ccc7c8c(cccc68)-c6ccccc6-7)c6cccnc6c5n4)c3)cc2)nc1
• InChI: InChI=1S/C44H26N4/c1-2-10-33-32(9-1)35-11-4-12-36-34(19-20-37(33)41(35)36)39-26-31-18-21-40(48-42(31)43-38(39)13-5-22-45-43)30-8-3-7-29(25-30)27-14-16-28(17-15-27)44-46-23-6-24-47-44/h1-26H
• InChIKey: NYIWGLYMZHMDAD-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	11.04
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-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?

The IUPAC name of 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline (CID 134599349) is 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline is c1cnc(-c2ccc(-c3cccc(-c4ccc5cc(-c6ccc7c8c(cccc68)-c6ccccc6-7)c6cccnc6c5n4)c3)cc2)nc1.

What is the InChIKey of 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?

The InChIKey is NYIWGLYMZHMDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-2-10-33-32(9-1)35-11-4-12-36-34(19-20-37(33)41(35)36)39-26-31-18-21-40(48-42(31)43-38(39)13-5-22-45-43)30-8-3-7-29(25-30)27-14-16-28(17-15-27)44-46-23-6-24-47-44/h1-26H.

What are the key properties of 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline?

6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 610.72 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoranthen-3-yl-2-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134599349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).