8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C59H48F6N6 — CID 123911141

IUPAC8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCC1(CC)C(=CCc2ccc(-c3ccccc3C(F)(F)F)cc2N2c3ccccc3N(c3ccccc3)C2C)C2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C59H48F6N6/c1-4-57(5-2)48-32-31-41(45-23-13-15-25-47(45)59(63,64)65)37-53(48)71-55-54(66-34-35-67-55)70(43-20-10-7-11-21-43)56(71)49(57)33-30-39-28-29-40(44-22-12-14-24-46(44)58(60,61)62)36-52(39)69-38(3)68(42-18-8-6-9-19-42)50-26-16-17-27-51(50)69/h6-29,31-38,56H,4-5,30H2,1-3H3
InChIKeyMPVLDHKASLFDRW-UHFFFAOYSA-N
MW955.06 g/mol
LogP16.34
Rot. Bonds9

About 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 123911141) has the molecular formula C59H48F6N6 and a molecular weight of 955.06 g/mol. Its IUPAC name is 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID123911141
Molecular FormulaC59H48F6N6
Molecular Weight955.06 g/mol
Exact Mass954.38
IUPAC Name8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCC1(CC)C(=CCc2ccc(-c3ccccc3C(F)(F)F)cc2N2c3ccccc3N(c3ccccc3)C2C)C2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C59H48F6N6/c1-4-57(5-2)48-32-31-41(45-23-13-15-25-47(45)59(63,64)65)37-53(48)71-55-54(66-34-35-67-55)70(43-20-10-7-11-21-43)56(71)49(57)33-30-39-28-29-40(44-22-12-14-24-46(44)58(60,61)62)36-52(39)69-38(3)68(42-18-8-6-9-19-42)50-26-16-17-27-51(50)69/h6-29,31-38,56H,4-5,30H2,1-3H3
InChIKeyMPVLDHKASLFDRW-UHFFFAOYSA-N
XLogP16.34
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.06
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-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
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
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
9,9-Diethyl-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 123334545
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

Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 123911141) is 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is CCC1(CC)C(=CCc2ccc(-c3ccccc3C(F)(F)F)cc2N2c3ccccc3N(c3ccccc3)C2C)C2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is MPVLDHKASLFDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48F6N6/c1-4-57(5-2)48-32-31-41(45-23-13-15-25-47(45)59(63,64)65)37-53(48)71-55-54(66-34-35-67-55)70(43-20-10-7-11-21-43)56(71)49(57)33-30-39-28-29-40(44-22-12-14-24-46(44)58(60,61)62)36-52(39)69-38(3)68(42-18-8-6-9-19-42)50-26-16-17-27-51(50)69/h6-29,31-38,56H,4-5,30H2,1-3H3.
What are the key properties of 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 955.06 g/mol, XLogP of 16.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethyl-9-[2-[2-(2-methyl-3-phenyl-2H-benzimidazol-1-yl)-4-[2-(trifluoromethyl)phenyl]phenyl]ethylidene]-11-phenyl-4-[2-(trifluoromethyl)phenyl]-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 123911141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).