19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane

C56H40N4S — CID 142571147

About 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane

19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane (PubChem CID 142571147) has the molecular formula C56H40N4S and a molecular weight of 801.03 g/mol. Its IUPAC name is 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane.

Molecular Properties

• Compound Name: 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane
• PubChem CID: 142571147
• Molecular Formula: C56H40N4S
• Molecular Weight: 801.03 g/mol
• Exact Mass: 800.30
• IUPAC Name: 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane
• SMILES: CCC.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5c(-c6ccc7c(c6)sc6ccccc67)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1
• InChI: InChI=1S/C53H32N4S.C3H8/c1-3-14-33(15-4-1)34-26-28-36(29-27-34)52-54-51(35-16-5-2-6-17-35)55-53(56-52)57-49-38(37-30-31-42-41-20-11-12-25-46(41)58-47(42)32-37)23-13-24-45(49)48-43-21-9-7-18-39(43)40-19-8-10-22-44(40)50(48)57;1-3-2/h1-32H;3H2,1-2H3
• InChIKey: CXZBYPGUSLSJIM-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.03
LogP ≤ 5	15.73
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 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane?

The IUPAC name of 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane (CID 142571147) is 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane.

What is the SMILES notation for 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane?

The canonical SMILES for 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane is CCC.c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5c(-c6ccc7c(c6)sc6ccccc67)cccc5c5c6ccccc6c6ccccc6c54)n3)cc2)cc1.

What is the InChIKey of 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane?

The InChIKey is CXZBYPGUSLSJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S.C3H8/c1-3-14-33(15-4-1)34-26-28-36(29-27-34)52-54-51(35-16-5-2-6-17-35)55-53(56-52)57-49-38(37-30-31-42-41-20-11-12-25-46(41)58-47(42)32-37)23-13-24-45(49)48-43-21-9-7-18-39(43)40-19-8-10-22-44(40)50(48)57;1-3-2/h1-32H;3H2,1-2H3.

What are the key properties of 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane?

19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane has a molecular weight of 801.03 g/mol, XLogP of 15.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-dibenzothiophen-3-yl-21-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-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;propane is sourced from PubChem (CID 142571147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).