12-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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

C55H32N4O — CID 161281405

About 12-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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 161281405) has the molecular formula C55H32N4O and a molecular weight of 764.89 g/mol. Its IUPAC name is 12-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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: 161281405
• Molecular Formula: C55H32N4O
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.26
• IUPAC Name: 12-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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(-c3cccc4ccccc34)nc(-c3cc4c5cccc(-n6c7cc8ccccc8cc7c7c8ccccc8ccc76)c5oc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C55H32N4O/c1-2-16-35(17-3-1)53-56-54(43-26-12-20-33-14-6-8-21-38(33)43)58-55(57-53)45-32-44-42-25-13-27-48(52(42)60-51(44)41-24-11-10-23-40(41)45)59-47-29-28-34-15-7-9-22-39(34)50(47)46-30-36-18-4-5-19-37(36)31-49(46)59/h1-32H
• InChIKey: VFDDPEPQYLHCRL-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-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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 161281405) is 12-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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(-c3cccc4ccccc34)nc(-c3cc4c5cccc(-n6c7cc8ccccc8cc7c7c8ccccc8ccc76)c5oc4c4ccccc34)n2)cc1.

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

What are the key properties of 12-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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 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-[5-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-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 161281405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).