16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C35H23N5 — CID 118458426

About 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 118458426) has the molecular formula C35H23N5 and a molecular weight of 513.60 g/mol. Its IUPAC name is 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

• Compound Name: 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• PubChem CID: 118458426
• Molecular Formula: C35H23N5
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.20
• IUPAC Name: 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• SMILES: c1ccc(-c2cc(-c3ccccc3-n3c4ccccc4c4nc5ccccn5c43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C35H23N5/c1-3-13-24(14-4-1)28-23-29(37-34(36-28)25-15-5-2-6-16-25)26-17-7-9-19-30(26)40-31-20-10-8-18-27(31)33-35(40)39-22-12-11-21-32(39)38-33/h1-23H
• InChIKey: KIFNCHWOAXCOMN-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The IUPAC name of 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 118458426) is 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

What is the SMILES notation for 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The canonical SMILES for 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is c1ccc(-c2cc(-c3ccccc3-n3c4ccccc4c4nc5ccccn5c43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The InChIKey is KIFNCHWOAXCOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N5/c1-3-13-24(14-4-1)28-23-29(37-34(36-28)25-15-5-2-6-16-25)26-17-7-9-19-30(26)40-31-20-10-8-18-27(31)33-35(40)39-22-12-11-21-32(39)38-33/h1-23H.

What are the key properties of 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 513.60 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,8,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 118458426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).