21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane

C59H44N4O — CID 142570049

About 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane

21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane (PubChem CID 142570049) has the molecular formula C59H44N4O and a molecular weight of 825.03 g/mol. Its IUPAC name is 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane.

Molecular Properties

• Compound Name: 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane
• PubChem CID: 142570049
• Molecular Formula: C59H44N4O
• Molecular Weight: 825.03 g/mol
• Exact Mass: 824.35
• IUPAC Name: 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane
• SMILES: CC.CCC1(C)c2ccccc2-c2cc(-c3cccc4c5c6ccccc6c6ccccc6c5n(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c34)ccc21
• InChI: InChI=1S/C57H38N4O.C2H6/c1-3-57(2)47-26-13-11-20-40(47)46-32-35(29-31-48(46)57)37-24-15-25-45-51-43-22-9-7-18-38(43)39-19-8-10-23-44(39)53(51)61(52(37)45)56-59-54(34-16-5-4-6-17-34)58-55(60-56)36-28-30-42-41-21-12-14-27-49(41)62-50(42)33-36;1-2/h4-33H,3H2,1-2H3;1-2H3
• InChIKey: WBANDWZBRBIVIT-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.03
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane?

The IUPAC name of 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane (CID 142570049) is 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane.

What is the SMILES notation for 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane?

The canonical SMILES for 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane is CC.CCC1(C)c2ccccc2-c2cc(-c3cccc4c5c6ccccc6c6ccccc6c5n(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c34)ccc21.

What is the InChIKey of 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane?

The InChIKey is WBANDWZBRBIVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4O.C2H6/c1-3-57(2)47-26-13-11-20-40(47)46-32-35(29-31-48(46)57)37-24-15-25-45-51-43-22-9-7-18-38(43)39-19-8-10-23-44(39)53(51)61(52(37)45)56-59-54(34-16-5-4-6-17-34)58-55(60-56)36-28-30-42-41-21-12-14-27-49(41)62-50(42)33-36;1-2/h4-33H,3H2,1-2H3;1-2H3.

What are the key properties of 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane?

21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane has a molecular weight of 825.03 g/mol, XLogP of 15.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-19-(9-ethyl-9-methylfluoren-3-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;ethane is sourced from PubChem (CID 142570049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).