8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C39H30F2N8 — CID 130358945

IUPAC8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C1C1N(c2ccc(F)cc2)c2nccnc2N1c1ccc(F)cc1C
InChIInChI=1S/C39H30F2N8/c1-3-29-30-11-7-8-12-32(30)49-37-35(43-20-22-45-37)46(27-9-5-4-6-10-27)39(49)33(29)38-47(28-16-13-25(40)14-17-28)34-36(44-21-19-42-34)48(38)31-18-15-26(41)23-24(31)2/h3-23,29,33,38-39H,1H2,2H3
InChIKeyZCLYDIBNISPDMD-UHFFFAOYSA-N
MW648.72 g/mol
LogP8.68
Rot. Bonds5

About 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 130358945) has the molecular formula C39H30F2N8 and a molecular weight of 648.72 g/mol. Its IUPAC name is 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID130358945
Molecular FormulaC39H30F2N8
Molecular Weight648.72 g/mol
Exact Mass648.26
IUPAC Name8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESC=CC1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C1C1N(c2ccc(F)cc2)c2nccnc2N1c1ccc(F)cc1C
InChIInChI=1S/C39H30F2N8/c1-3-29-30-11-7-8-12-32(30)49-37-35(43-20-22-45-37)46(27-9-5-4-6-10-27)39(49)33(29)38-47(28-16-13-25(40)14-17-28)34-36(44-21-19-42-34)48(38)31-18-15-26(41)23-24(31)2/h3-23,29,33,38-39H,1H2,2H3
InChIKeyZCLYDIBNISPDMD-UHFFFAOYSA-N
XLogP8.68
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 130358945) is 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CC1c2ccccc2N2c3nccnc3N(c3ccccc3)C2C1C1N(c2ccc(F)cc2)c2nccnc2N1c1ccc(F)cc1C.
What is the InChIKey of 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is ZCLYDIBNISPDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F2N8/c1-3-29-30-11-7-8-12-32(30)49-37-35(43-20-22-45-37)46(27-9-5-4-6-10-27)39(49)33(29)38-47(28-16-13-25(40)14-17-28)34-36(44-21-19-42-34)48(38)31-18-15-26(41)23-24(31)2/h3-23,29,33,38-39H,1H2,2H3.
What are the key properties of 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 648.72 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-9-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 130358945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).