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

C57H36N4O — CID 163510429

About 12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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 163510429) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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: 163510429
• Molecular Formula: C57H36N4O
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.29
• IUPAC Name: 12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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(-c2ccccc2C2=NC(c3ccccc3)NC(c3ccc4c(c3)oc3ccc5c(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cccc5c34)=N2)cc1
• InChI: InChI=1S/C57H36N4O/c1-3-14-35(15-4-1)41-21-11-12-23-46(41)57-59-55(37-17-5-2-6-18-37)58-56(60-57)40-27-29-47-52(34-40)62-51-31-30-43-44(53(47)51)24-13-25-49(43)61-50-33-39-20-8-7-19-38(39)32-48(50)45-28-26-36-16-9-10-22-42(36)54(45)61/h1-34,55H,(H,58,59,60)
• InChIKey: VQAMUAHBJLAUQN-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• 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	14.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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 163510429) is 12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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(-c2ccccc2C2=NC(c3ccccc3)NC(c3ccc4c(c3)oc3ccc5c(-n6c7cc8ccccc8cc7c7ccc8ccccc8c76)cccc5c34)=N2)cc1.

What is the InChIKey of 12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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 VQAMUAHBJLAUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-3-14-35(15-4-1)41-21-11-12-23-46(41)57-59-55(37-17-5-2-6-18-37)58-56(60-57)40-27-29-47-52(34-40)62-51-31-30-43-44(53(47)51)24-13-25-49(43)61-50-33-39-20-8-7-19-38(39)32-48(50)45-28-26-36-16-9-10-22-42(36)54(45)61/h1-34,55H,(H,58,59,60).

What are the key properties of 12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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 792.94 g/mol, XLogP of 14.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-[2-phenyl-4-(2-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[2,1-b][1]benzofuran-4-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 163510429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).