12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C49H28N4O — CID 163618380

About 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163618380) has the molecular formula C49H28N4O and a molecular weight of 688.79 g/mol. Its IUPAC name is 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163618380
• Molecular Formula: C49H28N4O
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.23
• IUPAC Name: 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc2cc(-c3nc(-c4cc5ccccc5c5oc6ccccc6c45)nc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)n3)ccc2c1
• InChI: InChI=1S/C49H28N4O/c1-2-14-32-27-34(22-21-29(32)11-1)47-50-48(39-28-33-15-5-8-18-37(33)46-43(39)38-19-9-10-20-42(38)54-46)52-49(51-47)53-40-25-23-30-12-3-6-16-35(30)44(40)45-36-17-7-4-13-31(36)24-26-41(45)53/h1-28H
• InChIKey: HLYLRZPMUIRKQC-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163618380) is 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2cc(-c3nc(-c4cc5ccccc5c5oc6ccccc6c45)nc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)n3)ccc2c1.

What is the InChIKey of 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is HLYLRZPMUIRKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4O/c1-2-14-32-27-34(22-21-29(32)11-1)47-50-48(39-28-33-15-5-8-18-37(33)46-43(39)38-19-9-10-20-42(38)54-46)52-49(51-47)53-40-25-23-30-12-3-6-16-35(30)44(40)45-36-17-7-4-13-31(36)24-26-41(45)53/h1-28H.

What are the key properties of 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 688.79 g/mol, XLogP of 12.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-naphthalen-2-yl-6-naphtho[1,2-b][1]benzofuran-6-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163618380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).