2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile

C31H39N3O — CID 138547348

IUPAC2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile
SMILESC=C1C2=C(/C=C(C)/C=C/C3=CC(=C(C#N)C#N)C=C(C(C)(C)C)O3)C(C)(C)CCN2CCC1(C)C
InChIInChI=1S/C31H39N3O/c1-21(10-11-25-17-23(24(19-32)20-33)18-27(35-25)29(3,4)5)16-26-28-22(2)30(6,7)12-14-34(28)15-13-31(26,8)9/h10-11,16-18H,2,12-15H2,1,3-9H3/b11-10+,21-16+
InChIKeyUUQYTVPHBBJTBQ-UVTDRHCZSA-N
MW469.67 g/mol
LogP7.65
Rot. Bonds3

About 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile

2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile (PubChem CID 138547348) has the molecular formula C31H39N3O and a molecular weight of 469.67 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile
PubChem CID138547348
Molecular FormulaC31H39N3O
Molecular Weight469.67 g/mol
Exact Mass469.31
IUPAC Name2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile
SMILESC=C1C2=C(/C=C(C)/C=C/C3=CC(=C(C#N)C#N)C=C(C(C)(C)C)O3)C(C)(C)CCN2CCC1(C)C
InChIInChI=1S/C31H39N3O/c1-21(10-11-25-17-23(24(19-32)20-33)18-27(35-25)29(3,4)5)16-26-28-22(2)30(6,7)12-14-34(28)15-13-31(26,8)9/h10-11,16-18H,2,12-15H2,1,3-9H3/b11-10+,21-16+
InChIKeyUUQYTVPHBBJTBQ-UVTDRHCZSA-N
XLogP7.65
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile (CID 138547348) is 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile is C=C1C2=C(/C=C(C)/C=C/C3=CC(=C(C#N)C#N)C=C(C(C)(C)C)O3)C(C)(C)CCN2CCC1(C)C.
What is the InChIKey of 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is UUQYTVPHBBJTBQ-UVTDRHCZSA-N. The full InChI is InChI=1S/C31H39N3O/c1-21(10-11-25-17-23(24(19-32)20-33)18-27(35-25)29(3,4)5)16-26-28-22(2)30(6,7)12-14-34(28)15-13-31(26,8)9/h10-11,16-18H,2,12-15H2,1,3-9H3/b11-10+,21-16+.
What are the key properties of 2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile?
2-[2-tert-butyl-6-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 469.67 g/mol, XLogP of 7.65, 3 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-[(1E,3E)-3-methyl-4-(2,2,8,8-tetramethyl-9-methylidene-3,4,6,7-tetrahydroquinolizin-1-yl)buta-1,3-dienyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 138547348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).