(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile

C29H35N3O2 — CID 143477566

About (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile

(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile (PubChem CID 143477566) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile
• PubChem CID: 143477566
• Molecular Formula: C29H35N3O2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.27
• IUPAC Name: (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile
• SMILES: CC(C)(C)C1=C/C(=C(/C#N)N=O)C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1
• InChI: InChI=1S/C29H35N3O2/c1-27(2,3)25-17-20(24(18-30)31-33)16-21(34-25)9-8-19-14-22-26-23(15-19)29(6,7)11-13-32(26)12-10-28(22,4)5/h8-9,14-17H,10-13H2,1-7H3/b9-8+,24-20-
• InChIKey: HBLBCKQDDWDOFO-BTFPLGGSSA-N
• XLogP: 7.26
• TPSA: 65.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile?

The IUPAC name of (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile (CID 143477566) is (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile.

What is the SMILES notation for (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile?

The canonical SMILES for (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile is CC(C)(C)C1=C/C(=C(/C#N)N=O)C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)O1.

What is the InChIKey of (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile?

The InChIKey is HBLBCKQDDWDOFO-BTFPLGGSSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-27(2,3)25-17-20(24(18-30)31-33)16-21(34-25)9-8-19-14-22-26-23(15-19)29(6,7)11-13-32(26)12-10-28(22,4)5/h8-9,14-17H,10-13H2,1-7H3/b9-8+,24-20-.

What are the key properties of (2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile?

(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile has a molecular weight of 457.62 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile is sourced from PubChem (CID 143477566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).