8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C52H46F6N6 — CID 134492150

IUPAC8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CC1c2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1(C)CCC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1C
InChIInChI=1S/C52H46F6N6/c1-7-36-35-19-11-15-23-40(35)64-46-42(25-26-44(60-46)52(56,57)58)62(38-21-13-9-17-31(38)3)48(64)49(36,6)27-28-50(8-2)33(5)47-61(41-24-16-12-20-37(41)50)43-29-34(51(53,54)55)30-59-45(43)63(47)39-22-14-10-18-32(39)4/h7-26,29-30,33,36,47-48H,1-2,27-28H2,3-6H3
InChIKeyZDJIGXZZKGMIRI-UHFFFAOYSA-N
MW868.97 g/mol
LogP14.21
Rot. Bonds7

About 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 134492150) has the molecular formula C52H46F6N6 and a molecular weight of 868.97 g/mol. Its IUPAC name is 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-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 Name8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
PubChem CID134492150
Molecular FormulaC52H46F6N6
Molecular Weight868.97 g/mol
Exact Mass868.37
IUPAC Name8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CC1c2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1(C)CCC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1C
InChIInChI=1S/C52H46F6N6/c1-7-36-35-19-11-15-23-40(35)64-46-42(25-26-44(60-46)52(56,57)58)62(38-21-13-9-17-31(38)3)48(64)49(36,6)27-28-50(8-2)33(5)47-61(41-24-16-12-20-37(41)50)43-29-34(51(53,54)55)30-59-45(43)63(47)39-22-14-10-18-32(39)4/h7-26,29-30,33,36,47-48H,1-2,27-28H2,3-6H3
InChIKeyZDJIGXZZKGMIRI-UHFFFAOYSA-N
XLogP14.21
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.97
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-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 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-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 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 134492150) is 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-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 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-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 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is C=CC1c2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1(C)CCC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1C.
What is the InChIKey of 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-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 ZDJIGXZZKGMIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46F6N6/c1-7-36-35-19-11-15-23-40(35)64-46-42(25-26-44(60-46)52(56,57)58)62(38-21-13-9-17-31(38)3)48(64)49(36,6)27-28-50(8-2)33(5)47-61(41-24-16-12-20-37(41)50)43-29-34(51(53,54)55)30-59-45(43)63(47)39-22-14-10-18-32(39)4/h7-26,29-30,33,36,47-48H,1-2,27-28H2,3-6H3.
What are the key properties of 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-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 868.97 g/mol, XLogP of 14.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-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 134492150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).