2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile

C32H21N3O4 — CID 171441412

IUPAC2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2)Oc2cccc5c2N4c2c(cccc2O3)O5)O1
InChIInChI=1S/C32H21N3O4/c1-32(2,3)28-15-19(20(16-33)17-34)14-21(36-28)11-10-18-12-26-31-27(13-18)39-25-9-5-7-23-30(25)35(31)29-22(37-23)6-4-8-24(29)38-26/h4-15H,1-3H3/b11-10+
InChIKeyCLZKOAHMWPJVJQ-ZHACJKMWSA-N
MW511.54 g/mol
LogP8.67
Rot. Bonds2

About 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile

2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 171441412) has the molecular formula C32H21N3O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile
PubChem CID171441412
Molecular FormulaC32H21N3O4
Molecular Weight511.54 g/mol
Exact Mass511.15
IUPAC Name2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2)Oc2cccc5c2N4c2c(cccc2O3)O5)O1
InChIInChI=1S/C32H21N3O4/c1-32(2,3)28-15-19(20(16-33)17-34)14-21(36-28)11-10-18-12-26-31-27(13-18)39-25-9-5-7-23-30(25)35(31)29-22(37-23)6-4-8-24(29)38-26/h4-15H,1-3H3/b11-10+
InChIKeyCLZKOAHMWPJVJQ-ZHACJKMWSA-N
XLogP8.67
TPSA87.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[2-tert-butyl-6-(2-quinolin-6-ylethenyl)pyran-4-ylidene]propanedinitrile
CID 175008773
(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
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
CID 632530
2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 91995005
2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile
CID 101087476
2-[2-[2-(4-bromophenyl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 154574111
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
2-[2-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 87508126
2-[2,6-bis[(E)-2-[4-(N-(4-bromophenyl)anilino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 102468803
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 101087473
2-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]benzenesulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile (CID 171441412) is 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile is CC(C)(C)C1=CC(=C(C#N)C#N)C=C(/C=C/c2cc3c4c(c2)Oc2cccc5c2N4c2c(cccc2O3)O5)O1.
What is the InChIKey of 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is CLZKOAHMWPJVJQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C32H21N3O4/c1-32(2,3)28-15-19(20(16-33)17-34)14-21(36-28)11-10-18-12-26-31-27(13-18)39-25-9-5-7-23-30(25)35(31)29-22(37-23)6-4-8-24(29)38-26/h4-15H,1-3H3/b11-10+.
What are the key properties of 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile?
2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 511.54 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 171441412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).