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

C30H37N3O — CID 126540097

IUPAC2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C=C(/C=C/C2=CC3C4C(=C2)C(C)(C)CCN4CCC3(C)C)O1
InChIInChI=1S/C30H37N3O/c1-28(2,3)26-17-21(22(18-31)19-32)16-23(34-26)9-8-20-14-24-27-25(15-20)30(6,7)11-13-33(27)12-10-29(24,4)5/h8-9,14-17,24,27H,10-13H2,1-7H3/b9-8+
InChIKeyBLMQSGJPFBHUFB-CMDGGOBGSA-N
MW455.65 g/mol
LogP6.74
Rot. Bonds2

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

2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 126540097) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID126540097
Molecular FormulaC30H37N3O
Molecular Weight455.65 g/mol
Exact Mass455.29
IUPAC Name2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C=C(/C=C/C2=CC3C4C(=C2)C(C)(C)CCN4CCC3(C)C)O1
InChIInChI=1S/C30H37N3O/c1-28(2,3)26-17-21(22(18-31)19-32)16-23(34-26)9-8-20-14-24-27-25(15-20)30(6,7)11-13-33(27)12-10-29(24,4)5/h8-9,14-17,24,27H,10-13H2,1-7H3/b9-8+
InChIKeyBLMQSGJPFBHUFB-CMDGGOBGSA-N
XLogP6.74
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 126540097) is 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile is CC(C)(C)C1=CC(=C(C#N)C#N)C=C(/C=C/C2=CC3C4C(=C2)C(C)(C)CCN4CCC3(C)C)O1.
What is the InChIKey of 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is BLMQSGJPFBHUFB-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H37N3O/c1-28(2,3)26-17-21(22(18-31)19-32)16-23(34-26)9-8-20-14-24-27-25(15-20)30(6,7)11-13-33(27)12-10-29(24,4)5/h8-9,14-17,24,27H,10-13H2,1-7H3/b9-8+.
What are the key properties of 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 455.65 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7-dien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 126540097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).