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

C56H56F3N5 — CID 134492173

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

5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene (PubChem CID 134492173) has the molecular formula C56H56F3N5 and a molecular weight of 856.09 g/mol. Its IUPAC name is 5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene.

Molecular Properties

• Compound Name: 5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
• PubChem CID: 134492173
• Molecular Formula: C56H56F3N5
• Molecular Weight: 856.09 g/mol
• Exact Mass: 855.45
• IUPAC Name: 5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
• SMILES: C=CC1c2ccccc2N2c3ccccc3N(c3ccccc3C(F)(F)F)C2C1(C)CCC1(C=C)c2cc(C(C)(C)C)ccc2N2c3ncccc3N(c3ccccc3C)C2C1(C)C
• InChI: InChI=1S/C56H56F3N5/c1-10-39-38-22-13-16-25-43(38)62-46-27-18-19-28-47(46)63(44-26-17-14-23-40(44)56(57,58)59)51(62)54(39,9)32-33-55(11-2)41-35-37(52(4,5)6)30-31-45(41)64-49-48(29-20-34-60-49)61(50(64)53(55,7)8)42-24-15-12-21-36(42)3/h10-31,34-35,39,50-51H,1-2,32-33H2,3-9H3
• InChIKey: RNWLPBOLKDIZIJ-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 25.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.09
LogP ≤ 5	15.17
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 5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene?

The IUPAC name of 5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene (CID 134492173) is 5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene.

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

The canonical SMILES for 5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene is C=CC1c2ccccc2N2c3ccccc3N(c3ccccc3C(F)(F)F)C2C1(C)CCC1(C=C)c2cc(C(C)(C)C)ccc2N2c3ncccc3N(c3ccccc3C)C2C1(C)C.

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

The InChIKey is RNWLPBOLKDIZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56F3N5/c1-10-39-38-22-13-16-25-43(38)62-46-27-18-19-28-47(46)63(44-26-17-14-23-40(44)56(57,58)59)51(62)54(39,9)32-33-55(11-2)41-35-37(52(4,5)6)30-31-45(41)64-49-48(29-20-34-60-49)61(50(64)53(55,7)8)42-24-15-12-21-36(42)3/h10-31,34-35,39,50-51H,1-2,32-33H2,3-9H3.

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

5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene has a molecular weight of 856.09 g/mol, XLogP of 15.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene is sourced from PubChem (CID 134492173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).