29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

C59H37FN4OS — CID 140936032

About 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (PubChem CID 140936032) has the molecular formula C59H37FN4OS and a molecular weight of 869.04 g/mol. Its IUPAC name is 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
• PubChem CID: 140936032
• Molecular Formula: C59H37FN4OS
• Molecular Weight: 869.04 g/mol
• Exact Mass: 868.27
• IUPAC Name: 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
• SMILES: COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1cc2c(cc13)C(c1ccccc1)(c1ccccc1)c1ccccc1N2c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C59H37FN4OS/c1-65-41-29-30-44-45(31-41)42-21-11-12-22-43(42)46-32-48-49-33-51-53(35-55(49)66-54(48)34-47(44)46)64(58-62-56(36-15-5-2-6-16-36)61-57(63-58)37-25-27-40(60)28-26-37)52-24-14-13-23-50(52)59(51,38-17-7-3-8-18-38)39-19-9-4-10-20-39/h2-35H,1H3
• InChIKey: YWUZJEPTOJNUHF-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.04
LogP ≤ 5	15.35
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 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The IUPAC name of 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (CID 140936032) is 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The canonical SMILES for 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)sc1cc2c(cc13)C(c1ccccc1)(c1ccccc1)c1ccccc1N2c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)n1.

What is the InChIKey of 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The InChIKey is YWUZJEPTOJNUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37FN4OS/c1-65-41-29-30-44-45(31-41)42-21-11-12-22-43(42)46-32-48-49-33-51-53(35-55(49)66-54(48)34-47(44)46)64(58-62-56(36-15-5-2-6-16-36)61-57(63-58)37-25-27-40(60)28-26-37)52-24-14-13-23-50(52)59(51,38-17-7-3-8-18-38)39-19-9-4-10-20-39/h2-35H,1H3.

What are the key properties of 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene has a molecular weight of 869.04 g/mol, XLogP of 15.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-diphenyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4(9),5,7,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 140936032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).