12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C51H30N4O — CID 166915926

About 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 166915926) has the molecular formula C51H30N4O and a molecular weight of 714.83 g/mol. Its IUPAC name is 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 166915926
• Molecular Formula: C51H30N4O
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.24
• IUPAC Name: 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3cc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c4ccccc4c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C51H30N4O/c1-2-14-32(15-3-1)49-52-50(54-51(53-49)41-22-12-24-46-47(41)40-21-10-11-23-45(40)56-46)36-27-35-18-7-8-19-37(35)43(30-36)55-44-29-34-17-5-4-16-33(34)28-42(44)39-26-25-31-13-6-9-20-38(31)48(39)55/h1-30H
• InChIKey: MMWJAGAEJREFCK-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 166915926) is 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2nc(-c3cc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)c4ccccc4c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is MMWJAGAEJREFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4O/c1-2-14-32(15-3-1)49-52-50(54-51(53-49)41-22-12-24-46-47(41)40-21-10-11-23-45(40)56-46)36-27-35-18-7-8-19-37(35)43(30-36)55-44-29-34-17-5-4-16-33(34)28-42(44)39-26-25-31-13-6-9-20-38(31)48(39)55/h1-30H.

What are the key properties of 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 714.83 g/mol, XLogP of 13.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 166915926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).