9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

C48H29N5 — CID 154621722

About 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (PubChem CID 154621722) has the molecular formula C48H29N5 and a molecular weight of 675.80 g/mol. Its IUPAC name is 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

Molecular Properties

• Compound Name: 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• PubChem CID: 154621722
• Molecular Formula: C48H29N5
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.24
• IUPAC Name: 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• SMILES: c1ccc(-c2cn3ccc4c(-c5ccc(-c6ccc(-c7cc8cccnc8c8ncccc78)c7ccccc67)cc5)nc5ccccc5c4c3n2)cc1
• InChI: InChI=1S/C48H29N5/c1-2-10-31(11-3-1)43-29-53-27-24-40-44(48(53)52-43)39-15-6-7-17-42(39)51-45(40)32-20-18-30(19-21-32)34-22-23-37(36-14-5-4-13-35(34)36)41-28-33-12-8-25-49-46(33)47-38(41)16-9-26-50-47/h1-29H
• InChIKey: CIBCQEBEDMJOKI-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The IUPAC name of 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (CID 154621722) is 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

What is the SMILES notation for 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The canonical SMILES for 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is c1ccc(-c2cn3ccc4c(-c5ccc(-c6ccc(-c7cc8cccnc8c8ncccc78)c7ccccc67)cc5)nc5ccccc5c4c3n2)cc1.

What is the InChIKey of 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The InChIKey is CIBCQEBEDMJOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5/c1-2-10-31(11-3-1)43-29-53-27-24-40-44(48(53)52-43)39-15-6-7-17-42(39)51-45(40)32-20-18-30(19-21-32)34-22-23-37(36-14-5-4-13-35(34)36)41-28-33-12-8-25-49-46(33)47-38(41)16-9-26-50-47/h1-29H.

What are the key properties of 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene has a molecular weight of 675.80 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 154621722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).