14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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

C46H28N6O — CID 146390368

About 14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 146390368) has the molecular formula C46H28N6O and a molecular weight of 680.77 g/mol. Its IUPAC name is 14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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: 146390368
• Molecular Formula: C46H28N6O
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.23
• IUPAC Name: 14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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(-c3ccccc3N3c4ccccc4-c4ccccc4-n4c3nc3ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C46H28N6O/c1-2-15-29(16-3-1)43-48-44(50-45(49-43)34-21-14-28-41-42(34)33-20-7-13-27-40(33)53-41)32-19-6-11-25-38(32)51-36-23-9-4-17-30(36)31-18-5-10-24-37(31)52-39-26-12-8-22-35(39)47-46(51)52/h1-28H
• InChIKey: QVMKECUAPDUFIT-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 72.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 146390368) is 14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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(-c3ccccc3N3c4ccccc4-c4ccccc4-n4c3nc3ccccc34)nc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 QVMKECUAPDUFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N6O/c1-2-15-29(16-3-1)43-48-44(50-45(49-43)34-21-14-28-41-42(34)33-20-7-13-27-40(33)53-41)32-19-6-11-25-38(32)51-36-23-9-4-17-30(36)31-18-5-10-24-37(31)52-39-26-12-8-22-35(39)47-46(51)52/h1-28H.

What are the key properties of 14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 680.77 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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 146390368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).