12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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

C61H36N4O — CID 155450699

About 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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 155450699) has the molecular formula C61H36N4O and a molecular weight of 840.99 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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: 155450699
• Molecular Formula: C61H36N4O
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.29
• IUPAC Name: 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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(-c2cc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c3ccccc3c2-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C61H36N4O/c1-2-16-38(17-3-1)51-36-54(65-53-35-42-21-7-6-20-41(42)34-52(53)48-32-31-39-18-8-9-22-44(39)57(48)65)45-23-10-11-25-47(45)56(51)61-63-59(43-30-29-37-15-4-5-19-40(37)33-43)62-60(64-61)50-27-14-26-49-46-24-12-13-28-55(46)66-58(49)50/h1-36H
• InChIKey: APRMVLSUZAKYQO-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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 155450699) is 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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(-c2cc(-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)c3ccccc3c2-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1.

What is the InChIKey of 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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 APRMVLSUZAKYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4O/c1-2-16-38(17-3-1)51-36-54(65-53-35-42-21-7-6-20-41(42)34-52(53)48-32-31-39-18-8-9-22-44(39)57(48)65)45-23-10-11-25-47(45)56(51)61-63-59(43-30-29-37-15-4-5-19-40(37)33-43)62-60(64-61)50-27-14-26-49-46-24-12-13-28-55(46)66-58(49)50/h1-36H.

What are the key properties of 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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 840.99 g/mol, XLogP of 16.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-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 155450699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).