6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C44H46F6N2O2 — CID 89337885

IUPAC6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESC=C1CCN2CCC(C)(C)c3c(OC)c(C=Cc4cc(C(F)(F)F)c(C=Cc5cc6c7c(c5OC)C(=C)CCN7CCC6(C)C)cc4C(F)(F)F)cc1c32
InChIInChI=1S/C44H46F6N2O2/c1-25-13-17-51-20-16-42(5,6)36-37(51)31(25)21-29(40(36)54-8)11-9-27-22-33(44(48,49)50)28(23-32(27)43(45,46)47)10-12-30-24-34-38-35(39(30)53-7)26(2)14-18-52(38)19-15-41(34,3)4/h9-12,21-24H,1-2,13-20H2,3-8H3
InChIKeyVJTGCGAUHRLILZ-UHFFFAOYSA-N
MW748.85 g/mol
LogP11.89
Rot. Bonds6

About 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 89337885) has the molecular formula C44H46F6N2O2 and a molecular weight of 748.85 g/mol. Its IUPAC name is 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID89337885
Molecular FormulaC44H46F6N2O2
Molecular Weight748.85 g/mol
Exact Mass748.35
IUPAC Name6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESC=C1CCN2CCC(C)(C)c3c(OC)c(C=Cc4cc(C(F)(F)F)c(C=Cc5cc6c7c(c5OC)C(=C)CCN7CCC6(C)C)cc4C(F)(F)F)cc1c32
InChIInChI=1S/C44H46F6N2O2/c1-25-13-17-51-20-16-42(5,6)36-37(51)31(25)21-29(40(36)54-8)11-9-27-22-33(44(48,49)50)28(23-32(27)43(45,46)47)10-12-30-24-34-38-35(39(30)53-7)26(2)14-18-52(38)19-15-41(34,3)4/h9-12,21-24H,1-2,13-20H2,3-8H3
InChIKeyVJTGCGAUHRLILZ-UHFFFAOYSA-N
XLogP11.89
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 89337885) is 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is C=C1CCN2CCC(C)(C)c3c(OC)c(C=Cc4cc(C(F)(F)F)c(C=Cc5cc6c7c(c5OC)C(=C)CCN7CCC6(C)C)cc4C(F)(F)F)cc1c32.
What is the InChIKey of 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is VJTGCGAUHRLILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F6N2O2/c1-25-13-17-51-20-16-42(5,6)36-37(51)31(25)21-29(40(36)54-8)11-9-27-22-33(44(48,49)50)28(23-32(27)43(45,46)47)10-12-30-24-34-38-35(39(30)53-7)26(2)14-18-52(38)19-15-41(34,3)4/h9-12,21-24H,1-2,13-20H2,3-8H3.
What are the key properties of 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 748.85 g/mol, XLogP of 11.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[2-[4-[2-(8-methoxy-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-2,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4-dimethyl-10-methylidene-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 89337885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).