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

C57H58F3N5 — CID 134492197

About 5-tert-butyl-8-ethenyl-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene (PubChem CID 134492197) has the molecular formula C57H58F3N5 and a molecular weight of 870.12 g/mol. Its IUPAC name is 5-tert-butyl-8-ethenyl-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
• PubChem CID: 134492197
• Molecular Formula: C57H58F3N5
• Molecular Weight: 870.12 g/mol
• Exact Mass: 869.46
• IUPAC Name: 5-tert-butyl-8-ethenyl-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
• SMILES: C=CCC1c2ccccc2N2c3ccccc3N(c3ccccc3C(F)(F)F)C2C1(C)CCC1(C=C)c2cc(C(C)(C)C)ccc2N2c3ncccc3N(c3ccccc3C)C2C1(C)C
• InChI: InChI=1S/C57H58F3N5/c1-10-21-40-39-23-13-16-26-44(39)63-47-28-18-19-29-48(47)64(45-27-17-14-24-41(45)57(58,59)60)52(63)55(40,9)33-34-56(11-2)42-36-38(53(4,5)6)31-32-46(42)65-50-49(30-20-35-61-50)62(51(65)54(56,7)8)43-25-15-12-22-37(43)3/h10-20,22-32,35-36,40,51-52H,1-2,21,33-34H2,3-9H3
• InChIKey: VXUHNEHZMWYEFC-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 25.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.12
LogP ≤ 5	15.56
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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene (CID 134492197) is 5-tert-butyl-8-ethenyl-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene is C=CCC1c2ccccc2N2c3ccccc3N(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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene?

The InChIKey is VXUHNEHZMWYEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F3N5/c1-10-21-40-39-23-13-16-26-44(39)63-47-28-18-19-29-48(47)64(45-27-17-14-24-41(45)57(58,59)60)52(63)55(40,9)33-34-56(11-2)42-36-38(53(4,5)6)31-32-46(42)65-50-49(30-20-35-61-50)62(51(65)54(56,7)8)43-25-15-12-22-37(43)3/h10-20,22-32,35-36,40,51-52H,1-2,21,33-34H2,3-9H3.

What are the key properties of 5-tert-butyl-8-ethenyl-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-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 870.12 g/mol, XLogP of 15.56, 8 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-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-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 134492197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).