(2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C28H23N3O3 — CID 123147724

IUPAC(2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3cc4c(cc3oc2=O)C#CCCNC4)OC(C(C)(C)C)=C1
InChIInChI=1S/C28H23N3O3/c1-28(2,3)26-15-20(24(16-29)30-4)13-23(33-26)9-8-19-11-21-12-22-17-31-10-6-5-7-18(22)14-25(21)34-27(19)32/h8-9,11-15,31H,6,10,17H2,1-3H3/b9-8+,24-20-
InChIKeyHLSSELDUMAKKBH-BTFPLGGSSA-N
MW449.51 g/mol
LogP5.19
Rot. Bonds2

About (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 123147724) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID123147724
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name(2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3cc4c(cc3oc2=O)C#CCCNC4)OC(C(C)(C)C)=C1
InChIInChI=1S/C28H23N3O3/c1-28(2,3)26-15-20(24(16-29)30-4)13-23(33-26)9-8-19-11-21-12-22-17-31-10-6-5-7-18(22)14-25(21)34-27(19)32/h8-9,11-15,31H,6,10,17H2,1-3H3/b9-8+,24-20-
InChIKeyHLSSELDUMAKKBH-BTFPLGGSSA-N
XLogP5.19
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 123147724) is (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3cc4c(cc3oc2=O)C#CCCNC4)OC(C(C)(C)C)=C1.
What is the InChIKey of (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is HLSSELDUMAKKBH-BTFPLGGSSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-28(2,3)26-15-20(24(16-29)30-4)13-23(33-26)9-8-19-11-21-12-22-17-31-10-6-5-7-18(22)14-25(21)34-27(19)32/h8-9,11-15,31H,6,10,17H2,1-3H3/b9-8+,24-20-.
What are the key properties of (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 449.51 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-tert-butyl-6-[(E)-2-(5-oxo-4-oxa-12-azatricyclo[8.6.0.03,8]hexadeca-1(10),2,6,8-tetraen-15-yn-6-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 123147724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).