20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene

C56H33N5O — CID 140939572

About 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene (PubChem CID 140939572) has the molecular formula C56H33N5O and a molecular weight of 791.91 g/mol. Its IUPAC name is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene.

Molecular Properties

• Compound Name: 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene
• PubChem CID: 140939572
• Molecular Formula: C56H33N5O
• Molecular Weight: 791.91 g/mol
• Exact Mass: 791.27
• IUPAC Name: 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5oc6c(c5c4)c4ccccc4c4nc5ccccc5n46)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
• InChI: InChI=1S/C56H33N5O/c1-3-15-34(16-4-1)52-58-53(35-17-5-2-6-18-35)60-54(59-52)40-30-38(29-39(31-40)46-33-37-19-7-8-20-41(37)42-21-9-10-22-43(42)46)36-27-28-50-47(32-36)51-44-23-11-12-24-45(44)55-57-48-25-13-14-26-49(48)61(55)56(51)62-50/h1-33H
• InChIKey: BVQSFZJVSXEOPL-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 69.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.91
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene (CID 140939572) is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene.

What is the SMILES notation for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The canonical SMILES for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5oc6c(c5c4)c4ccccc4c4nc5ccccc5n46)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.

What is the InChIKey of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

The InChIKey is BVQSFZJVSXEOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5O/c1-3-15-34(16-4-1)52-58-53(35-17-5-2-6-18-35)60-54(59-52)40-30-38(29-39(31-40)46-33-37-19-7-8-20-41(37)42-21-9-10-22-43(42)46)36-27-28-50-47(32-36)51-44-23-11-12-24-45(44)55-57-48-25-13-14-26-49(48)61(55)56(51)62-50/h1-33H.

What are the key properties of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene?

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene has a molecular weight of 791.91 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-24-oxa-2,9-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 140939572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).