12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C55H32N4O — CID 163867401

About 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163867401) has the molecular formula C55H32N4O and a molecular weight of 764.89 g/mol. Its IUPAC name is 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163867401
• Molecular Formula: C55H32N4O
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.26
• IUPAC Name: 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3nc(-c4cc5ccccc5c5oc6ccccc6c45)nc(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)n3)c3ccccc3c2)cc1
• InChI: InChI=1S/C55H32N4O/c1-2-14-33(15-3-1)38-30-36-18-6-8-20-39(36)46(32-38)53-56-54(47-31-37-19-7-11-23-42(37)52-49(47)45-24-12-13-25-48(45)60-52)58-55(57-53)59-50-40-21-9-4-16-34(40)26-28-43(50)44-29-27-35-17-5-10-22-41(35)51(44)59/h1-32H
• InChIKey: PHUWNVUJYUHMJT-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163867401) is 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cc(-c3nc(-c4cc5ccccc5c5oc6ccccc6c45)nc(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)n3)c3ccccc3c2)cc1.

What is the InChIKey of 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is PHUWNVUJYUHMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N4O/c1-2-14-33(15-3-1)38-30-36-18-6-8-20-39(36)46(32-38)53-56-54(47-31-37-19-7-11-23-42(37)52-49(47)45-24-12-13-25-48(45)60-52)58-55(57-53)59-50-40-21-9-4-16-34(40)26-28-43(50)44-29-27-35-17-5-10-22-41(35)51(44)59/h1-32H.

What are the key properties of 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 764.89 g/mol, XLogP of 14.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163867401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).