8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C59H54F3N5 — CID 134492171

About 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 134492171) has the molecular formula C59H54F3N5 and a molecular weight of 890.11 g/mol. Its IUPAC name is 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

Molecular Properties

• Compound Name: 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
• PubChem CID: 134492171
• Molecular Formula: C59H54F3N5
• Molecular Weight: 890.11 g/mol
• Exact Mass: 889.43
• IUPAC Name: 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
• SMILES: C=CC1c2ccccc2N2c3cccc(C(F)(F)F)c3N(c3ccccc3C)C2C1(C)CCC1(C=C)c2ccccc2N2c3ncccc3N(c3cccc(-c4ccccc4)c3C)C2C1(C)C
• InChI: InChI=1S/C59H54F3N5/c1-8-43-42-25-14-17-30-48(42)65-50-33-20-28-45(59(60,61)62)52(50)66(46-29-16-13-22-38(46)3)55(65)57(43,7)35-36-58(9-2)44-27-15-18-31-49(44)67-53-51(34-21-37-63-53)64(54(67)56(58,5)6)47-32-19-26-41(39(47)4)40-23-11-10-12-24-40/h8-34,37,43,54-55H,1-2,35-36H2,3-7H3
• InChIKey: MHETYJQLEACRGI-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 25.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.11
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?

The IUPAC name of 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 134492171) is 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

What is the SMILES notation for 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?

The canonical SMILES for 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is C=CC1c2ccccc2N2c3cccc(C(F)(F)F)c3N(c3ccccc3C)C2C1(C)CCC1(C=C)c2ccccc2N2c3ncccc3N(c3cccc(-c4ccccc4)c3C)C2C1(C)C.

What is the InChIKey of 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?

The InChIKey is MHETYJQLEACRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54F3N5/c1-8-43-42-25-14-17-30-48(42)65-50-33-20-28-45(59(60,61)62)52(50)66(46-29-16-13-22-38(46)3)55(65)57(43,7)35-36-58(9-2)44-27-15-18-31-49(44)67-53-51(34-21-37-63-53)64(54(67)56(58,5)6)47-32-19-26-41(39(47)4)40-23-11-10-12-24-40/h8-34,37,43,54-55H,1-2,35-36H2,3-7H3.

What are the key properties of 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?

8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene has a molecular weight of 890.11 g/mol, XLogP of 15.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-8-(trifluoromethyl)-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methyl-3-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is sourced from PubChem (CID 134492171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).