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

C42H27N5 — CID 130393650

About 9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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 130393650) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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: 130393650
• Molecular Formula: C42H27N5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.23
• IUPAC Name: 9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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(-c2cccc(-c3cc(-c4ccc(-c5nc6ccccc6c6nc7ccccn7c56)cc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C42H27N5/c1-3-12-28(13-4-1)32-16-11-17-33(26-32)37-27-36(44-42(45-37)31-14-5-2-6-15-31)29-21-23-30(24-22-29)39-41-40(34-18-7-8-19-35(34)43-39)46-38-20-9-10-25-47(38)41/h1-27H
• InChIKey: KEWLYFAXDBTQAF-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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 130393650) is 9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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(-c2cccc(-c3cc(-c4ccc(-c5nc6ccccc6c6nc7ccccn7c56)cc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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 KEWLYFAXDBTQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-3-12-28(13-4-1)32-16-11-17-33(26-32)37-27-36(44-42(45-37)31-14-5-2-6-15-31)29-21-23-30(24-22-29)39-41-40(34-18-7-8-19-35(34)43-39)46-38-20-9-10-25-47(38)41/h1-27H.

What are the key properties of 9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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 601.71 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-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 130393650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).