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

C50H43F3N8 — CID 123139946

IUPAC8,8-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
SMILESCCC1(CC)C=C(CC2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C(F)(F)F)ccc2C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C50H43F3N8/c1-4-49(5-2)32-35(48-59(37-18-10-7-11-19-37)45-47(57-29-27-55-45)61(48)41-23-15-14-22-40(41)49)31-43-58(36-16-8-6-9-17-36)44-46(56-28-26-54-44)60(43)42-30-34(25-24-33(42)3)38-20-12-13-21-39(38)50(51,52)53/h6-30,32,43,48H,4-5,31H2,1-3H3
InChIKeyFNVMQHYMJSZZJS-UHFFFAOYSA-N
MW812.94 g/mol
LogP12.58
Rot. Bonds8

About 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

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 (PubChem CID 123139946) has the molecular formula C50H43F3N8 and a molecular weight of 812.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,8-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
PubChem CID123139946
Molecular FormulaC50H43F3N8
Molecular Weight812.94 g/mol
Exact Mass812.36
IUPAC Name8,8-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
SMILESCCC1(CC)C=C(CC2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C(F)(F)F)ccc2C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21
InChIInChI=1S/C50H43F3N8/c1-4-49(5-2)32-35(48-59(37-18-10-7-11-19-37)45-47(57-29-27-55-45)61(48)41-23-15-14-22-40(41)49)31-43-58(36-16-8-6-9-17-36)44-46(56-28-26-54-44)60(43)42-30-34(25-24-33(42)3)38-20-12-13-21-39(38)50(51,52)53/h6-30,32,43,48H,4-5,31H2,1-3H3
InChIKeyFNVMQHYMJSZZJS-UHFFFAOYSA-N
XLogP12.58
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 ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(2-fluorophenyl)-6-N-phenyl-6-N-pyrazin-2-ylpyrene-1,6-diamine
CID 89799011
1-N-(9,9-dimethylfluoren-4-yl)-1-N-(3-fluorophenyl)-6-N-phenyl-6-N-pyrazin-2-ylpyrene-1,6-diamine
CID 89799026
6-N-(9,9-dimethylfluoren-4-yl)-6-N-(4-fluorophenyl)-1-N-phenyl-1-N-pyrazin-2-ylpyrene-1,6-diamine
CID 89799039
1-N-(2-fluorophenyl)-6-N-phenyl-6-N-pyrazin-2-yl-1-N-(9,9'-spirobi[fluorene]-4-yl)pyrene-1,6-diamine
CID 89799074
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
8,9,9-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-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
13-Fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]
CID 123567929

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)C=C(CC2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C(F)(F)F)ccc2C)C2N(c3ccccc3)c3nccnc3N2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is FNVMQHYMJSZZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F3N8/c1-4-49(5-2)32-35(48-59(37-18-10-7-11-19-37)45-47(57-29-27-55-45)61(48)41-23-15-14-22-40(41)49)31-43-58(36-16-8-6-9-17-36)44-46(56-28-26-54-44)60(43)42-30-34(25-24-33(42)3)38-20-12-13-21-39(38)50(51,52)53/h6-30,32,43,48H,4-5,31H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 812.94 g/mol, XLogP of 12.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123139946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).