15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C40H25N5 — CID 139516524

About 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 139516524) has the molecular formula C40H25N5 and a molecular weight of 575.68 g/mol. Its IUPAC name is 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 139516524
• Molecular Formula: C40H25N5
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.21
• IUPAC Name: 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc6c5n4-c4ccccc4-c4ccccc4-6)cc3)n2)cc1
• InChI: InChI=1S/C40H25N5/c1-3-12-26(13-4-1)37-42-38(27-14-5-2-6-15-27)44-39(43-37)28-22-24-29(25-23-28)40-41-34-20-11-19-33-31-17-8-7-16-30(31)32-18-9-10-21-35(32)45(40)36(33)34/h1-25H
• InChIKey: DZCQCUKFUHTGGI-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 139516524) is 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5cccc6c5n4-c4ccccc4-c4ccccc4-6)cc3)n2)cc1.

What is the InChIKey of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is DZCQCUKFUHTGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5/c1-3-12-26(13-4-1)37-42-38(27-14-5-2-6-15-27)44-39(43-37)28-22-24-29(25-23-28)40-41-34-20-11-19-33-31-17-8-7-16-30(31)32-18-9-10-21-35(32)45(40)36(33)34/h1-25H.

What are the key properties of 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 575.68 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 139516524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).