22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene

C39H25N5 — CID 129254837

About 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene

22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene (PubChem CID 129254837) has the molecular formula C39H25N5 and a molecular weight of 563.66 g/mol. Its IUPAC name is 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene.

Molecular Properties

• Compound Name: 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene
• PubChem CID: 129254837
• Molecular Formula: C39H25N5
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.21
• IUPAC Name: 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene
• SMILES: c1ccc(-n2c3c(c4ccccc42)-c2cnccc2N(c2ccc4cc(-c5ccccn5)ccc4c2)c2ccncc2-3)cc1
• InChI: InChI=1S/C39H25N5/c1-2-8-29(9-3-1)44-35-12-5-4-10-31(35)38-32-24-40-20-17-36(32)43(37-18-21-41-25-33(37)39(38)44)30-16-15-26-22-28(14-13-27(26)23-30)34-11-6-7-19-42-34/h1-25H
• InChIKey: WRWZFXCLCLGWOJ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene?

The IUPAC name of 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene (CID 129254837) is 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene.

What is the SMILES notation for 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene?

The canonical SMILES for 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene is c1ccc(-n2c3c(c4ccccc42)-c2cnccc2N(c2ccc4cc(-c5ccccn5)ccc4c2)c2ccncc2-3)cc1.

What is the InChIKey of 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene?

The InChIKey is WRWZFXCLCLGWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5/c1-2-8-29(9-3-1)44-35-12-5-4-10-31(35)38-32-24-40-20-17-36(32)43(37-18-21-41-25-33(37)39(38)44)30-16-15-26-22-28(14-13-27(26)23-30)34-11-6-7-19-42-34/h1-25H.

What are the key properties of 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene?

22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene has a molecular weight of 563.66 g/mol, XLogP of 9.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene is sourced from PubChem (CID 129254837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).