2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C46H47F3N4O — CID 102490036

IUPAC2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCc1c(/C=C/C2=C/C(=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)CC(C)(C)C2)cc2c3c1C(C)(C)CCN3C(C)(C)CC2C
InChIInChI=1S/C46H47F3N4O/c1-29-23-44(7,8)53-20-19-43(5,6)39-30(2)33(22-36(29)40(39)53)18-17-32-21-31(24-42(3,4)25-32)13-12-16-38-37(28-52)41(34(26-50)27-51)54-45(38,46(47,48)49)35-14-10-9-11-15-35/h9-18,21-22,29H,19-20,23-25H2,1-8H3/b16-12+,18-17+,31-13-
InChIKeyCJSKDZKXRQXZJU-WUEBKBDZSA-N
MW728.90 g/mol
LogP11.62
Rot. Bonds5

About 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 102490036) has the molecular formula C46H47F3N4O and a molecular weight of 728.90 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID102490036
Molecular FormulaC46H47F3N4O
Molecular Weight728.90 g/mol
Exact Mass728.37
IUPAC Name2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCc1c(/C=C/C2=C/C(=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)CC(C)(C)C2)cc2c3c1C(C)(C)CCN3C(C)(C)CC2C
InChIInChI=1S/C46H47F3N4O/c1-29-23-44(7,8)53-20-19-43(5,6)39-30(2)33(22-36(29)40(39)53)18-17-32-21-31(24-42(3,4)25-32)13-12-16-38-37(28-52)41(34(26-50)27-51)54-45(38,46(47,48)49)35-14-10-9-11-15-35/h9-18,21-22,29H,19-20,23-25H2,1-8H3/b16-12+,18-17+,31-13-
InChIKeyCJSKDZKXRQXZJU-WUEBKBDZSA-N
XLogP11.62
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 102490036) is 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is Cc1c(/C=C/C2=C/C(=C/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)CC(C)(C)C2)cc2c3c1C(C)(C)CCN3C(C)(C)CC2C.
What is the InChIKey of 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is CJSKDZKXRQXZJU-WUEBKBDZSA-N. The full InChI is InChI=1S/C46H47F3N4O/c1-29-23-44(7,8)53-20-19-43(5,6)39-30(2)33(22-36(29)40(39)53)18-17-32-21-31(24-42(3,4)25-32)13-12-16-38-37(28-52)41(34(26-50)27-51)54-45(38,46(47,48)49)35-14-10-9-11-15-35/h9-18,21-22,29H,19-20,23-25H2,1-8H3/b16-12+,18-17+,31-13-.
What are the key properties of 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 728.90 g/mol, XLogP of 11.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 102490036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).