14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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

C44H28N6 — CID 146390335

About 14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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 146390335) has the molecular formula C44H28N6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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: 146390335
• Molecular Formula: C44H28N6
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.24
• IUPAC Name: 14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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(-c2nc(-c3ccccc3)nc(-c3c(N4c5ccccc5-c5ccccc5-n5c4nc4ccccc45)ccc4ccccc34)n2)cc1
• InChI: InChI=1S/C44H28N6/c1-3-16-30(17-4-1)41-46-42(31-18-5-2-6-19-31)48-43(47-41)40-32-20-8-7-15-29(32)27-28-39(40)50-37-25-13-10-22-34(37)33-21-9-12-24-36(33)49-38-26-14-11-23-35(38)45-44(49)50/h1-28H
• InChIKey: YIIFXKFCTFQNMF-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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 146390335) is 14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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(-c2nc(-c3ccccc3)nc(-c3c(N4c5ccccc5-c5ccccc5-n5c4nc4ccccc45)ccc4ccccc34)n2)cc1.

What is the InChIKey of 14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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 YIIFXKFCTFQNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6/c1-3-16-30(17-4-1)41-46-42(31-18-5-2-6-19-31)48-43(47-41)40-32-20-8-7-15-29(32)27-28-39(40)50-37-25-13-10-22-34(37)33-21-9-12-24-36(33)49-38-26-14-11-23-35(38)45-44(49)50/h1-28H.

What are the key properties of 14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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 640.75 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-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 146390335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).