9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C54H49F6N5 — CID 129305048

IUPAC9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CCC1c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1(C)CCC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1C
InChIInChI=1S/C54H49F6N5/c1-7-17-39-38-20-11-15-24-43(38)64-47-31-37(54(58,59)60)32-61-48(47)65(42-23-14-10-19-34(42)4)50(64)51(39,6)28-29-52(8-2)35(5)49-62(41-22-13-9-18-33(41)3)45-27-26-36(53(55,56)57)30-46(45)63(49)44-25-16-12-21-40(44)52/h7-16,18-27,30-32,35,39,49-50H,1-2,17,28-29H2,3-6H3
InChIKeySZEGOCBONHYJSJ-UHFFFAOYSA-N
MW882.01 g/mol
LogP15.20
Rot. Bonds8

About 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 129305048) has the molecular formula C54H49F6N5 and a molecular weight of 882.01 g/mol. Its IUPAC name is 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

Molecular Properties

Compound Name9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
PubChem CID129305048
Molecular FormulaC54H49F6N5
Molecular Weight882.01 g/mol
Exact Mass881.39
IUPAC Name9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CCC1c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1(C)CCC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1C
InChIInChI=1S/C54H49F6N5/c1-7-17-39-38-20-11-15-24-43(38)64-47-31-37(54(58,59)60)32-61-48(47)65(42-23-14-10-19-34(42)4)50(64)51(39,6)28-29-52(8-2)35(5)49-62(41-22-13-9-18-33(41)3)45-27-26-36(53(55,56)57)30-46(45)63(49)44-25-16-12-21-40(44)52/h7-16,18-27,30-32,35,39,49-50H,1-2,17,28-29H2,3-6H3
InChIKeySZEGOCBONHYJSJ-UHFFFAOYSA-N
XLogP15.20
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.01
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The IUPAC name of 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 129305048) is 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.
What is the SMILES notation for 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The canonical SMILES for 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is C=CCC1c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1(C)CCC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1C.
What is the InChIKey of 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The InChIKey is SZEGOCBONHYJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49F6N5/c1-7-17-39-38-20-11-15-24-43(38)64-47-31-37(54(58,59)60)32-61-48(47)65(42-23-14-10-19-34(42)4)50(64)51(39,6)28-29-52(8-2)35(5)49-62(41-22-13-9-18-33(41)3)45-27-26-36(53(55,56)57)30-46(45)63(49)44-25-16-12-21-40(44)52/h7-16,18-27,30-32,35,39,49-50H,1-2,17,28-29H2,3-6H3.
What are the key properties of 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene has a molecular weight of 882.01 g/mol, XLogP of 15.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[5-ethenyl-6-methyl-7-(2-methylphenyl)-10-(trifluoromethyl)-6,6a-dihydrobenzimidazolo[1,2-a]quinolin-5-yl]ethyl]-9-methyl-11-(2-methylphenyl)-8-prop-2-enyl-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is sourced from PubChem (CID 129305048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).