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

C57H34N4O — CID 167424095

About 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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 167424095) has the molecular formula C57H34N4O and a molecular weight of 790.93 g/mol. Its IUPAC name is 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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: 167424095
• Molecular Formula: C57H34N4O
• Molecular Weight: 790.93 g/mol
• Exact Mass: 790.27
• IUPAC Name: 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c5c4oc4cc6ccccc6cc45)n3)cc2)cc1
• InChI: InChI=1S/C57H34N4O/c1-3-13-35(14-4-1)36-23-25-40(26-24-36)56-58-55(39-17-5-2-6-18-39)59-57(60-56)45-29-32-49(53-46-33-41-19-7-8-20-42(41)34-50(46)62-54(45)53)61-47-30-27-37-15-9-11-21-43(37)51(47)52-44-22-12-10-16-38(44)28-31-48(52)61/h1-34H
• InChIKey: SIEFNMLKSPAVLD-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.93
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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 167424095) is 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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 c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c5c4oc4cc6ccccc6cc45)n3)cc2)cc1.

What is the InChIKey of 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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 SIEFNMLKSPAVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O/c1-3-13-35(14-4-1)36-23-25-40(26-24-36)56-58-55(39-17-5-2-6-18-39)59-57(60-56)45-29-32-49(53-46-33-41-19-7-8-20-42(41)34-50(46)62-54(45)53)61-47-30-27-37-15-9-11-21-43(37)51(47)52-44-22-12-10-16-38(44)28-31-48(52)61/h1-34H.

What are the key properties of 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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 790.93 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-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 167424095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).