12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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

C59H34N4O — CID 163737803

About 12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 163737803) has the molecular formula C59H34N4O and a molecular weight of 814.95 g/mol. Its IUPAC name is 12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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: 163737803
• Molecular Formula: C59H34N4O
• Molecular Weight: 814.95 g/mol
• Exact Mass: 814.27
• IUPAC Name: 12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5ccc6ccc(-n7c8cc9ccccc9cc8c8ccc9ccccc9c87)cc6c5c34)n2)cc1
• InChI: InChI=1S/C59H34N4O/c1-2-14-37(15-3-1)57-60-58(62-59(61-57)50-32-40-18-7-8-19-42(40)44-21-10-11-22-45(44)50)47-23-12-24-52-54(47)55-48-34-41(28-25-36(48)27-30-53(55)64-52)63-51-33-39-17-5-4-16-38(39)31-49(51)46-29-26-35-13-6-9-20-43(35)56(46)63/h1-34H
• InChIKey: LFDVILGXWSYQTA-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.95
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 163737803) is 12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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(-c2nc(-c3cc4ccccc4c4ccccc34)nc(-c3cccc4oc5ccc6ccc(-n7c8cc9ccccc9cc8c8ccc9ccccc9c87)cc6c5c34)n2)cc1.

What is the InChIKey of 12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 LFDVILGXWSYQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4O/c1-2-14-37(15-3-1)57-60-58(62-59(61-57)50-32-40-18-7-8-19-42(40)44-21-10-11-22-45(44)50)47-23-12-24-52-54(47)55-48-34-41(28-25-36(48)27-30-53(55)64-52)63-51-33-39-17-5-4-16-38(39)31-49(51)46-29-26-35-13-6-9-20-43(35)56(46)63/h1-34H.

What are the key properties of 12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 814.95 g/mol, XLogP of 15.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-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 163737803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).