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

C41H26N6 — CID 130393361

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

8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130393361) has the molecular formula C41H26N6 and a molecular weight of 602.70 g/mol. Its IUPAC name is 8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130393361
• Molecular Formula: C41H26N6
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.22
• IUPAC Name: 8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)cc(-c4ccccn4)n3)c2)cc1
• InChI: InChI=1S/C41H26N6/c1-2-11-27(12-3-1)30-13-10-14-31(25-30)40-43-35(26-36(44-40)34-17-6-8-23-42-34)28-19-21-29(22-20-28)38-32-15-4-5-16-33(32)39-41(46-38)47-24-9-7-18-37(47)45-39/h1-26H
• InChIKey: MNDJHKXYYFQMEK-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 68.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130393361) is 8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-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 8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)cc(-c4ccccn4)n3)c2)cc1.

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

The InChIKey is MNDJHKXYYFQMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N6/c1-2-11-27(12-3-1)30-13-10-14-31(25-30)40-43-35(26-36(44-40)34-17-6-8-23-42-34)28-19-21-29(22-20-28)38-32-15-4-5-16-33(32)39-41(46-38)47-24-9-7-18-37(47)45-39/h1-26H.

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

8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 602.70 g/mol, XLogP of 9.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-(3-phenylphenyl)-6-pyridin-2-ylpyrimidin-4-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130393361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).