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

C48H33N5 — CID 146199261

About 8-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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 146199261) has the molecular formula C48H33N5 and a molecular weight of 679.83 g/mol. Its IUPAC name is 8-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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: 146199261
• Molecular Formula: C48H33N5
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.27
• IUPAC Name: 8-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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(C3=NC(c4cccc(-c5nc6c(nc7ccccn76)c6ccccc56)c4)=NC(c4cccc(-c5ccccc5)c4)C3)c2)cc1
• InChI: InChI=1S/C48H33N5/c1-3-14-32(15-4-1)34-18-11-20-36(28-34)42-31-43(37-21-12-19-35(29-37)33-16-5-2-6-17-33)50-47(49-42)39-23-13-22-38(30-39)45-40-24-7-8-25-41(40)46-48(52-45)53-27-10-9-26-44(53)51-46/h1-30,42H,31H2
• InChIKey: WKPVWDWPZNYFGS-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 54.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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 146199261) is 8-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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(C3=NC(c4cccc(-c5nc6c(nc7ccccn76)c6ccccc56)c4)=NC(c4cccc(-c5ccccc5)c4)C3)c2)cc1.

What is the InChIKey of 8-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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 WKPVWDWPZNYFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N5/c1-3-14-32(15-4-1)34-18-11-20-36(28-34)42-31-43(37-21-12-19-35(29-37)33-16-5-2-6-17-33)50-47(49-42)39-23-13-22-38(30-39)45-40-24-7-8-25-41(40)46-48(52-45)53-27-10-9-26-44(53)51-46/h1-30,42H,31H2.

What are the key properties of 8-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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 679.83 g/mol, XLogP of 11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4,6-bis(3-phenylphenyl)-4,5-dihydropyrimidin-2-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 146199261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).