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(21),19-nonaene

C57H36N4O — CID 156553616

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(21),19-nonaene

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(21),19-nonaene (PubChem CID 156553616) has the molecular formula C57H36N4O and a molecular weight of 792.94 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(21),19-nonaene.

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(21),19-nonaene
• PubChem CID: 156553616
• Molecular Formula: C57H36N4O
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.29
• 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(21),19-nonaene
• SMILES: C1=Cc2c(ccc3c2c2c4ccccc4ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3oc4cc5ccccc5cc4c23)CC1
• InChI: InChI=1S/C57H36N4O/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/h1-9,11-15,17-34H,10,16H2
• InChIKey: NLUXFOKGWKCIED-UHFFFAOYSA-N
• XLogP: 14.80
• 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	792.94
LogP ≤ 5	14.80
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(21),19-nonaene?

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(21),19-nonaene (CID 156553616) 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(21),19-nonaene.

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(21),19-nonaene?

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(21),19-nonaene is C1=Cc2c(ccc3c2c2c4ccccc4ccc2n3-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3oc4cc5ccccc5cc4c23)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(21),19-nonaene?

The InChIKey is NLUXFOKGWKCIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/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/h1-9,11-15,17-34H,10,16H2.

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(21),19-nonaene?

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(21),19-nonaene has a molecular weight of 792.94 g/mol, XLogP of 14.80, 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(21),19-nonaene is sourced from PubChem (CID 156553616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).