12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C61H36N4O — CID 163464908

About 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 163464908) has the molecular formula C61H36N4O and a molecular weight of 840.99 g/mol. Its IUPAC name is 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 163464908
• Molecular Formula: C61H36N4O
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.29
• IUPAC Name: 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(c3)oc3cc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)c5ccccc5c34)n2)cc1
• InChI: InChI=1S/C61H36N4O/c1-2-14-40(15-3-1)59-62-60(41-25-22-38(23-26-41)45-27-24-37-12-4-5-16-42(37)32-45)64-61(63-59)46-28-30-50-55(35-46)66-56-36-54(48-20-10-11-21-49(48)58(50)56)65-52-31-29-39-13-8-9-19-47(39)57(52)51-33-43-17-6-7-18-44(43)34-53(51)65/h1-36H
• InChIKey: BRSDRVKSOSRZOG-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-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 163464908) is 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(-c2nc(-c3ccc(-c4ccc5ccccc5c4)cc3)nc(-c3ccc4c(c3)oc3cc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)c5ccccc5c34)n2)cc1.

What is the InChIKey of 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

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

What are the key properties of 12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-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-[9-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-5-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 163464908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).