(2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile

C37H46N2 — CID 87414095

IUPAC(2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile
SMILESCC(/C=C/c1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C)=C\C(\C=C(/C)c1c(C)cc(C)cc1C)=C(\C)C#N
InChIInChI=1S/C37H46N2/c1-24(19-31(29(6)23-38)20-28(5)34-26(3)17-25(2)18-27(34)4)11-12-30-21-32-35-33(22-30)37(9,10)14-16-39(35)15-13-36(32,7)8/h11-12,17-22H,13-16H2,1-10H3/b12-11+,24-19+,28-20+,31-29+
InChIKeyTZKXBDXAFOZBGK-GQUDWPTASA-N
MW518.79 g/mol
LogP9.68
Rot. Bonds5

About (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile

(2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile (PubChem CID 87414095) has the molecular formula C37H46N2 and a molecular weight of 518.79 g/mol. Its IUPAC name is (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile
PubChem CID87414095
Molecular FormulaC37H46N2
Molecular Weight518.79 g/mol
Exact Mass518.37
IUPAC Name(2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile
SMILESCC(/C=C/c1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C)=C\C(\C=C(/C)c1c(C)cc(C)cc1C)=C(\C)C#N
InChIInChI=1S/C37H46N2/c1-24(19-31(29(6)23-38)20-28(5)34-26(3)17-25(2)18-27(34)4)11-12-30-21-32-35-33(22-30)37(9,10)14-16-39(35)15-13-36(32,7)8/h11-12,17-22H,13-16H2,1-10H3/b12-11+,24-19+,28-20+,31-29+
InChIKeyTZKXBDXAFOZBGK-GQUDWPTASA-N
XLogP9.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile (CID 87414095) is (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile is CC(/C=C/c1cc2c3c(c1)C(C)(C)CCN3CCC2(C)C)=C\C(\C=C(/C)c1c(C)cc(C)cc1C)=C(\C)C#N.
What is the InChIKey of (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile?
The InChIKey is TZKXBDXAFOZBGK-GQUDWPTASA-N. The full InChI is InChI=1S/C37H46N2/c1-24(19-31(29(6)23-38)20-28(5)34-26(3)17-25(2)18-27(34)4)11-12-30-21-32-35-33(22-30)37(9,10)14-16-39(35)15-13-36(32,7)8/h11-12,17-22H,13-16H2,1-10H3/b12-11+,24-19+,28-20+,31-29+.
What are the key properties of (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile?
(2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile has a molecular weight of 518.79 g/mol, XLogP of 9.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-2,5-dimethyl-7-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-[(E)-2-(2,4,6-trimethylphenyl)prop-1-enyl]hepta-2,4,6-trienenitrile is sourced from PubChem (CID 87414095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).