9-[4-[4-(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 130393566

About 9-[4-[4-(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-[4-[4-(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 130393566) has the molecular formula C50H31N5 and a molecular weight of 701.83 g/mol. Its IUPAC name is 9-[4-[4-(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-[4-[4-(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: 130393566
• Molecular Formula: C50H31N5
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.26
• IUPAC Name: 9-[4-[4-(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: c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7nc8ccccn8c67)cc5)cc4)n3)cccc2c1
• InChI: InChI=1S/C50H31N5/c1-3-15-38-34(11-1)13-9-18-40(38)44-31-45(41-19-10-14-35-12-2-4-16-39(35)41)53-50(52-44)37-28-24-33(25-29-37)32-22-26-36(27-23-32)47-49-48(42-17-5-6-20-43(42)51-47)54-46-21-7-8-30-55(46)49/h1-31H
• InChIKey: IUUGEMOJAPTKNO-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-[4-[4-(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-[4-[4-(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 130393566) is 9-[4-[4-(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-[4-[4-(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-[4-[4-(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 c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7nc8ccccn8c67)cc5)cc4)n3)cccc2c1.

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

What are the key properties of 9-[4-[4-(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-[4-[4-(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-[4-[4-(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 130393566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).