4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C37H21N5O — CID 146850618

About 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 146850618) has the molecular formula C37H21N5O and a molecular weight of 551.61 g/mol. Its IUPAC name is 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 146850618
• Molecular Formula: C37H21N5O
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.17
• IUPAC Name: 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2nc(-c3ccc4ccccc4c3)nc3c2oc2ncccc23)c1
• InChI: InChI=1S/C37H21N5O/c1-2-7-25-20-28(15-12-22(25)6-1)36-41-33(35-34(42-36)29-11-5-19-39-37(29)43-35)27-9-3-8-26(21-27)30-17-16-24-14-13-23-10-4-18-38-31(23)32(24)40-30/h1-21H
• InChIKey: SIMPVWKDBGBMHA-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	9.02
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 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 146850618) is 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2nc(-c3ccc4ccccc4c3)nc3c2oc2ncccc23)c1.

What is the InChIKey of 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is SIMPVWKDBGBMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5O/c1-2-7-25-20-28(15-12-22(25)6-1)36-41-33(35-34(42-36)29-11-5-19-39-37(29)43-35)27-9-3-8-26(21-27)30-17-16-24-14-13-23-10-4-18-38-31(23)32(24)40-30/h1-21H.

What are the key properties of 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 551.61 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-2-yl)phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 146850618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).