14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

C46H30N6 — CID 146390366

About 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (PubChem CID 146390366) has the molecular formula C46H30N6 and a molecular weight of 666.79 g/mol. Its IUPAC name is 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• PubChem CID: 146390366
• Molecular Formula: C46H30N6
• Molecular Weight: 666.79 g/mol
• Exact Mass: 666.25
• IUPAC Name: 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccn4)cc(N4c5ccccc5-c5ccccc5-n5c4nc4ccccc45)c3)n2)cc1
• InChI: InChI=1S/C46H30N6/c1-3-15-31(16-4-1)40-30-41(32-17-5-2-6-18-32)49-45(48-40)34-27-33(38-21-13-14-26-47-38)28-35(29-34)51-42-23-10-7-19-36(42)37-20-8-11-24-43(37)52-44-25-12-9-22-39(44)50-46(51)52/h1-30H
• InChIKey: SIDKJIXQULMCNV-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.79
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The IUPAC name of 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (CID 146390366) is 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

What is the SMILES notation for 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The canonical SMILES for 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccccn4)cc(N4c5ccccc5-c5ccccc5-n5c4nc4ccccc45)c3)n2)cc1.

What is the InChIKey of 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The InChIKey is SIDKJIXQULMCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6/c1-3-15-31(16-4-1)40-30-41(32-17-5-2-6-18-32)49-45(48-40)34-27-33(38-21-13-14-26-47-38)28-35(29-34)51-42-23-10-7-19-36(42)37-20-8-11-24-43(37)52-44-25-12-9-22-39(44)50-46(51)52/h1-30H.

What are the key properties of 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene has a molecular weight of 666.79 g/mol, XLogP of 11.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4,6-diphenylpyrimidin-2-yl)-5-pyridin-2-ylphenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is sourced from PubChem (CID 146390366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).