12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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 163992567

About 12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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 163992567) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is 12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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: 163992567
• Molecular Formula: C57H36N4O
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.29
• IUPAC Name: 12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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: C1=CCC(c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5oc6ccc(-n7c8cc9ccccc9cc8c8ccc9ccccc9c87)cc6c54)c3)n2)C=C1
• InChI: InChI=1S/C57H36N4O/c1-3-13-35(14-4-1)43-20-11-12-22-47(43)57-59-55(37-16-5-2-6-17-37)58-56(60-57)41-24-27-44-40(31-41)25-29-52-53(44)49-34-42(26-30-51(49)62-52)61-50-33-39-19-8-7-18-38(39)32-48(50)46-28-23-36-15-9-10-21-45(36)54(46)61/h1-13,15-35H,14H2
• InChIKey: UBXJXCPOVHXJHF-UHFFFAOYSA-N
• XLogP: 14.93
• 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	14.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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 163992567) is 12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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 C1=CCC(c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5oc6ccc(-n7c8cc9ccccc9cc8c8ccc9ccccc9c87)cc6c54)c3)n2)C=C1.

What is the InChIKey of 12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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 UBXJXCPOVHXJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-3-13-35(14-4-1)43-20-11-12-22-47(43)57-59-55(37-16-5-2-6-17-37)58-56(60-57)41-24-27-44-40(31-41)25-29-52-53(44)49-34-42(26-30-51(49)62-52)61-50-33-39-19-8-7-18-38(39)32-48(50)46-28-23-36-15-9-10-21-45(36)54(46)61/h1-13,15-35H,14H2.

What are the key properties of 12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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 14.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-10-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 163992567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).