29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-dimethyl-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

C49H33FN4OS — CID 140936018

About 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-dimethyl-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-dimethyl-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 140936018) has the molecular formula C49H33FN4OS and a molecular weight of 744.90 g/mol. Its IUPAC name is 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-dimethyl-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-dimethyl-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: 140936018
• Molecular Formula: C49H33FN4OS
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.24
• IUPAC Name: 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-dimethyl-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(C)(C)c1ccccc1N2c1nc(-c2ccccc2)nc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C49H33FN4OS/c1-49(2)40-15-9-10-16-42(40)54(48-52-46(28-11-5-4-6-12-28)51-47(53-48)29-17-19-30(50)20-18-29)43-27-45-39(25-41(43)49)38-24-36-33-14-8-7-13-32(33)35-23-31(55-3)21-22-34(35)37(36)26-44(38)56-45/h4-27H,1-3H3
• InChIKey: XUYZMUXEQWKMAV-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.90
LogP ≤ 5	13.29
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-dimethyl-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-dimethyl-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 140936018) is 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-dimethyl-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-dimethyl-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-dimethyl-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(C)(C)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-dimethyl-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 XUYZMUXEQWKMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33FN4OS/c1-49(2)40-15-9-10-16-42(40)54(48-52-46(28-11-5-4-6-12-28)51-47(53-48)29-17-19-30(50)20-18-29)43-27-45-39(25-41(43)49)38-24-36-33-14-8-7-13-32(33)35-23-31(55-3)21-22-34(35)37(36)26-44(38)56-45/h4-27H,1-3H3.

What are the key properties of 29-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-7-methoxy-22,22-dimethyl-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-dimethyl-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 744.90 g/mol, XLogP of 13.29, 4 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-dimethyl-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 140936018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).