4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline

C45H27F2N7 — CID 137484607

About 4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline

4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline (PubChem CID 137484607) has the molecular formula C45H27F2N7 and a molecular weight of 703.76 g/mol. Its IUPAC name is 4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline
• PubChem CID: 137484607
• Molecular Formula: C45H27F2N7
• Molecular Weight: 703.76 g/mol
• Exact Mass: 703.23
• IUPAC Name: 4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline
• SMILES: Fc1cc(-c2ccnc3c2C=CC2CC=CN=C32)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccnc4c3ccc3cccnc34)cc2F)n1
• InChI: InChI=1S/C45H27F2N7/c46-37-24-29(31-18-22-50-41-33(31)14-10-26-8-4-20-48-39(26)41)12-16-35(37)44-52-43(28-6-2-1-3-7-28)53-45(54-44)36-17-13-30(25-38(36)47)32-19-23-51-42-34(32)15-11-27-9-5-21-49-40(27)42/h1-8,10-25,27H,9H2
• InChIKey: AQSWAHBXSBUQRW-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 89.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.76
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline?

The IUPAC name of 4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline (CID 137484607) is 4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline.

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

The canonical SMILES for 4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline is Fc1cc(-c2ccnc3c2C=CC2CC=CN=C32)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccnc4c3ccc3cccnc34)cc2F)n1.

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

The InChIKey is AQSWAHBXSBUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27F2N7/c46-37-24-29(31-18-22-50-41-33(31)14-10-26-8-4-20-48-39(26)41)12-16-35(37)44-52-43(28-6-2-1-3-7-28)53-45(54-44)36-17-13-30(25-38(36)47)32-19-23-51-42-34(32)15-11-27-9-5-21-49-40(27)42/h1-8,10-25,27H,9H2.

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

4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline has a molecular weight of 703.76 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-(6a,7-dihydro-1,10-phenanthrolin-4-yl)-2-fluorophenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-fluorophenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).