9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C50H31N5 — CID 130393006

About 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130393006) has the molecular formula C50H31N5 and a molecular weight of 701.83 g/mol. Its IUPAC name is 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130393006
• Molecular Formula: C50H31N5
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.26
• IUPAC Name: 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1cc(-c2cccc(-c3nc4ccccc4c4nc5ccccn5c34)c2)cc(-c2nc(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)n2)c1
• InChI: InChI=1S/C50H31N5/c1-3-21-38-32(13-1)15-11-24-40(38)44-31-45(41-25-12-16-33-14-2-4-22-39(33)41)53-50(52-44)37-20-10-18-35(30-37)34-17-9-19-36(29-34)47-49-48(42-23-5-6-26-43(42)51-47)54-46-27-7-8-28-55(46)49/h1-31H
• InChIKey: AEACXEYCISTCMJ-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130393006) is 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1cc(-c2cccc(-c3nc4ccccc4c4nc5ccccn5c34)c2)cc(-c2nc(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)n2)c1.

What is the InChIKey of 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is AEACXEYCISTCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5/c1-3-21-38-32(13-1)15-11-24-40(38)44-31-45(41-25-12-16-33-14-2-4-22-39(33)41)53-50(52-44)37-20-10-18-35(30-37)34-17-9-19-36(29-34)47-49-48(42-23-5-6-26-43(42)51-47)54-46-27-7-8-28-55(46)49/h1-31H.

What are the key properties of 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 701.83 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130393006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).