8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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

C46H35F3N8 — CID 129190568

IUPAC8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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(c2ccccc2)c2nccnc2N1c1cc(-c2ccccc2C(F)(F)F)ccc1C
InChIInChI=1S/C46H35F3N8/c1-3-33-35-19-11-13-21-37(35)56-42-40(50-24-26-52-42)54(31-14-6-4-7-15-31)44(56)39(33)45-55(32-16-8-5-9-17-32)41-43(53-27-25-51-41)57(45)38-28-30(23-22-29(38)2)34-18-10-12-20-36(34)46(47,48)49/h3-28,33,39,44-45H,1H2,2H3
InChIKeyXJHFRMWASYKQRZ-UHFFFAOYSA-N
MW756.84 g/mol
LogP11.09
Rot. Bonds6

About 8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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 129190568) has the molecular formula C46H35F3N8 and a molecular weight of 756.84 g/mol. Its IUPAC name is 8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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 CID129190568
Molecular FormulaC46H35F3N8
Molecular Weight756.84 g/mol
Exact Mass756.29
IUPAC Name8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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(c2ccccc2)c2nccnc2N1c1cc(-c2ccccc2C(F)(F)F)ccc1C
InChIInChI=1S/C46H35F3N8/c1-3-33-35-19-11-13-21-37(35)56-42-40(50-24-26-52-42)54(31-14-6-4-7-15-31)44(56)39(33)45-55(32-16-8-5-9-17-32)41-43(53-27-25-51-41)57(45)38-28-30(23-22-29(38)2)34-18-10-12-20-36(34)46(47,48)49/h3-28,33,39,44-45H,1H2,2H3
InChIKeyXJHFRMWASYKQRZ-UHFFFAOYSA-N
XLogP11.09
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.84
LogP ≤ 511.09
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-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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 129190568) is 8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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(c2ccccc2)c2nccnc2N1c1cc(-c2ccccc2C(F)(F)F)ccc1C.
What is the InChIKey of 8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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 XJHFRMWASYKQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35F3N8/c1-3-33-35-19-11-13-21-37(35)56-42-40(50-24-26-52-42)54(31-14-6-4-7-15-31)44(56)39(33)45-55(32-16-8-5-9-17-32)41-43(53-27-25-51-41)57(45)38-28-30(23-22-29(38)2)34-18-10-12-20-36(34)46(47,48)49/h3-28,33,39,44-45H,1H2,2H3.
What are the key properties of 8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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 756.84 g/mol, XLogP of 11.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-9-[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-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 129190568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).