(9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C50H43F3N8 — CID 144782440

IUPAC(9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(CC)/C(=C/Cc2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C2C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C50H43F3N8/c1-4-49(5-2)40-22-14-15-23-42(40)61-47-46(56-30-31-57-47)60(37-18-10-7-11-19-37)48(61)41(49)27-26-34-24-25-35(38-20-12-13-21-39(38)50(51,52)53)32-43(34)59-33(3)58(36-16-8-6-9-17-36)44-45(59)55-29-28-54-44/h6-25,27-33,48H,4-5,26H2,1-3H3/b41-27+
InChIKeyGZBHKFWLZIPKAR-GLNSOGGISA-N
MW812.94 g/mol
LogP12.44
Rot. Bonds8

About (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

(9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 144782440) has the molecular formula C50H43F3N8 and a molecular weight of 812.94 g/mol. Its IUPAC name is (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-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 Name(9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID144782440
Molecular FormulaC50H43F3N8
Molecular Weight812.94 g/mol
Exact Mass812.36
IUPAC Name(9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(CC)/C(=C/Cc2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C2C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C50H43F3N8/c1-4-49(5-2)40-22-14-15-23-42(40)61-47-46(56-30-31-57-47)60(37-18-10-7-11-19-37)48(61)41(49)27-26-34-24-25-35(38-20-12-13-21-39(38)50(51,52)53)32-43(34)59-33(3)58(36-16-8-6-9-17-36)44-45(59)55-29-28-54-44/h6-25,27-33,48H,4-5,26H2,1-3H3/b41-27+
InChIKeyGZBHKFWLZIPKAR-GLNSOGGISA-N
XLogP12.44
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.94
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-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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Related Compounds

2,6-Bis(9,9-dimethylacridin-10(9h)-yl) pyrazine
CID 59399718
2,6-Bis(9,9-diphenylacridin-10(9H)-yl)pyrazine
CID 155269246
N-(4-fluorophenyl)-N-[7-[(E)-2-[7-[(E)-2-[7-(4-fluoro-N-pyrazin-2-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]pyrazin-2-amine
CID 59245854
1'-[(1-methylimidazol-2-yl)methyl]-1-[7-(trifluoromethyl)quinolin-3-yl]spiro[2H-indole-3,4'-piperidine]
CID 68433237
N-(4-fluorophenyl)-N-[7-[2-[7-[2-[7-(4-fluoro-N-pyrazin-2-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]pyrazin-2-amine
CID 72242123
8-[7-(3,5-Difluorophenyl)quinolin-3-yl]-22-pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250075
8,8-diethyl-10-[[3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene
CID 123139946
8,9,9-Triethyl-11-(2-methylphenyl)-14-(trifluoromethyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123385381
8,9,9-Triethyl-11-(2-methylphenyl)-13-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123453382
8-ethenyl-8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-[[3-(2-methylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]methyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 123472737
8,9-Diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 123558945
15-ethenyl-14-ethyl-14-[3-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-2H-imidazo[4,5-b]pyrazin-2-yl]-12-phenyl-5,7,10,12-tetrazapentacyclo[14.2.1.04,17.05,13.06,11]nonadeca-1(18),2,4(17),6,8,10-hexaene
CID 123607556

Frequently Asked Questions

What is the IUPAC name of (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-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 (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 144782440) is (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-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 (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-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 (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is CCC1(CC)/C(=C/Cc2ccc(-c3ccccc3C(F)(F)F)cc2N2c3nccnc3N(c3ccccc3)C2C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21.
What is the InChIKey of (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-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 GZBHKFWLZIPKAR-GLNSOGGISA-N. The full InChI is InChI=1S/C50H43F3N8/c1-4-49(5-2)40-22-14-15-23-42(40)61-47-46(56-30-31-57-47)60(37-18-10-7-11-19-37)48(61)41(49)27-26-34-24-25-35(38-20-12-13-21-39(38)50(51,52)53)32-43(34)59-33(3)58(36-16-8-6-9-17-36)44-45(59)55-29-28-54-44/h6-25,27-33,48H,4-5,26H2,1-3H3/b41-27+.
What are the key properties of (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
(9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-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 812.94 g/mol, XLogP of 12.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-8,8-diethyl-9-[2-[2-(2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-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 144782440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).