(2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C31H39N3O — CID 158912337

IUPAC(2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/C(C=C2C3=CC(C)(C)CCN3CCC2(C)C)=C/C)OC(C(C)(C)C)=C1
InChIInChI=1S/C31H39N3O/c1-10-22(17-25-27-20-30(5,6)13-15-34(27)16-14-31(25,7)8)11-12-24-18-23(26(21-32)33-9)19-28(35-24)29(2,3)4/h10-12,17-20H,13-16H2,1-8H3/b12-11+,22-10-,25-17?,26-23+
InChIKeyJGUOZILUCCAWPA-XHUAJKRUSA-N
MW469.67 g/mol
LogP8.00
Rot. Bonds3

About (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile

(2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 158912337) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID158912337
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC Name(2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/C(C=C2C3=CC(C)(C)CCN3CCC2(C)C)=C/C)OC(C(C)(C)C)=C1
InChIInChI=1S/C31H39N3O/c1-10-22(17-25-27-20-30(5,6)13-15-34(27)16-14-31(25,7)8)11-12-24-18-23(26(21-32)33-9)19-28(35-24)29(2,3)4/h10-12,17-20H,13-16H2,1-8H3/b12-11+,22-10-,25-17?,26-23+
InChIKeyJGUOZILUCCAWPA-XHUAJKRUSA-N
XLogP8.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 158912337) is (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/C(C=C2C3=CC(C)(C)CCN3CCC2(C)C)=C/C)OC(C(C)(C)C)=C1.
What is the InChIKey of (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is JGUOZILUCCAWPA-XHUAJKRUSA-N. The full InChI is InChI=1S/C31H39N3O/c1-10-22(17-25-27-20-30(5,6)13-15-34(27)16-14-31(25,7)8)11-12-24-18-23(26(21-32)33-9)19-28(35-24)29(2,3)4/h10-12,17-20H,13-16H2,1-8H3/b12-11+,22-10-,25-17?,26-23+.
What are the key properties of (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 469.67 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-tert-butyl-6-[(1E,3Z)-3-[(2,2,8,8-tetramethyl-3,4,6,7-tetrahydroquinolizin-1-ylidene)methyl]penta-1,3-dienyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158912337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).