(3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

C49H39F3N8 — CID 129215485

About (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

(3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (PubChem CID 129215485) has the molecular formula C49H39F3N8 and a molecular weight of 796.90 g/mol. Its IUPAC name is (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.

Molecular Properties

• Compound Name: (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
• PubChem CID: 129215485
• Molecular Formula: C49H39F3N8
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.32
• IUPAC Name: (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
• SMILES: CC1N(c2ccccc2)c2nccnc2N1c1cc(-c2ccccc2C(F)(F)F)ccc1C/C=C1\C2(C)c3ccccc3N3c4nccnc4N(c4ccccc4)C3C12C
• InChI: InChI=1S/C49H39F3N8/c1-31-57(34-14-6-4-7-15-34)42-43(54-27-26-53-42)58(31)40-30-33(36-18-10-11-19-37(36)49(50,51)52)23-22-32(40)24-25-41-47(2)38-20-12-13-21-39(38)60-45-44(55-28-29-56-45)59(46(60)48(41,47)3)35-16-8-5-9-17-35/h4-23,25-31,46H,24H2,1-3H3/b41-25+
• InChIKey: CNMUXHYBHYDNGI-UACWCTJZSA-N
• XLogP: 11.66
• TPSA: 64.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.90
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?

The IUPAC name of (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (CID 129215485) is (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.

What is the SMILES notation for (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?

The canonical SMILES for (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is CC1N(c2ccccc2)c2nccnc2N1c1cc(-c2ccccc2C(F)(F)F)ccc1C/C=C1\C2(C)c3ccccc3N3c4nccnc4N(c4ccccc4)C3C12C.

What is the InChIKey of (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?

The InChIKey is CNMUXHYBHYDNGI-UACWCTJZSA-N. The full InChI is InChI=1S/C49H39F3N8/c1-31-57(34-14-6-4-7-15-34)42-43(54-27-26-53-42)58(31)40-30-33(36-18-10-11-19-37(36)49(50,51)52)23-22-32(40)24-25-41-47(2)38-20-12-13-21-39(38)60-45-44(55-28-29-56-45)59(46(60)48(41,47)3)35-16-8-5-9-17-35/h4-23,25-31,46H,24H2,1-3H3/b41-25+.

What are the key properties of (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?

(3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene has a molecular weight of 796.90 g/mol, XLogP of 11.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-2,4-dimethyl-3-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-18-phenyl-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is sourced from PubChem (CID 129215485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).