4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

C49H29N7 — CID 137484515

About 4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484515) has the molecular formula C49H29N7 and a molecular weight of 715.82 g/mol. Its IUPAC name is 4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 137484515
• Molecular Formula: C49H29N7
• Molecular Weight: 715.82 g/mol
• Exact Mass: 715.25
• IUPAC Name: 4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1cc(-c2nc(-c3cccc(-c4ccnc5c4ccc4cccnc45)c3)nc(-c3ccc4ccccc4c3)n2)cc(-c2ccnc3c2ccc2cccnc23)c1
• InChI: InChI=1S/C49H29N7/c1-2-8-33-27-38(16-15-30(33)7-1)49-55-47(36-11-3-9-34(28-36)39-21-25-52-45-41(39)19-17-31-13-5-23-50-43(31)45)54-48(56-49)37-12-4-10-35(29-37)40-22-26-53-46-42(40)20-18-32-14-6-24-51-44(32)46/h1-29H
• InChIKey: KSUUFHZOXYGRMM-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.82
LogP ≤ 5	11.55
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-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484515) is 4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is c1cc(-c2nc(-c3cccc(-c4ccnc5c4ccc4cccnc45)c3)nc(-c3ccc4ccccc4c3)n2)cc(-c2ccnc3c2ccc2cccnc23)c1.

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

The InChIKey is KSUUFHZOXYGRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7/c1-2-8-33-27-38(16-15-30(33)7-1)49-55-47(36-11-3-9-34(28-36)39-21-25-52-45-41(39)19-17-31-13-5-23-50-43(31)45)54-48(56-49)37-12-4-10-35(29-37)40-22-26-53-46-42(40)20-18-32-14-6-24-51-44(32)46/h1-29H.

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

4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 715.82 g/mol, XLogP of 11.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).