9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C48H31N5 — CID 130393315

About 9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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 130393315) has the molecular formula C48H31N5 and a molecular weight of 677.81 g/mol. Its IUPAC name is 9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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: 130393315
• Molecular Formula: C48H31N5
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.26
• IUPAC Name: 9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4cccc(-c5nc6ccccc6c6nc7ccccn7c56)c4)c(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C48H31N5/c1-4-15-32(16-5-1)33-26-28-36(29-27-33)48-51-43(34-17-6-2-7-18-34)42(44(52-48)35-19-8-3-9-20-35)37-21-14-22-38(31-37)45-47-46(39-23-10-11-24-40(39)49-45)50-41-25-12-13-30-53(41)47/h1-31H
• InChIKey: UIEUOHASOOQBIG-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130393315) is 9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4cccc(-c5nc6ccccc6c6nc7ccccn7c56)c4)c(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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 UIEUOHASOOQBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5/c1-4-15-32(16-5-1)33-26-28-36(29-27-33)48-51-43(34-17-6-2-7-18-34)42(44(52-48)35-19-8-3-9-20-35)37-21-14-22-38(31-37)45-47-46(39-23-10-11-24-40(39)49-45)50-41-25-12-13-30-53(41)47/h1-31H.

What are the key properties of 9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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 677.81 g/mol, XLogP of 11.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]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 130393315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).