2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile

C27H24N4S2 — CID 122449507

IUPAC2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile
SMILESCC(C)(C)c1cc(-n2c3ccsc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc(C(C)(C)C)c1
InChIInChI=1S/C27H24N4S2/c1-26(2,3)17-9-18(27(4,5)6)11-19(10-17)31-21-7-8-32-24(21)25-22(31)12-23(33-25)20(15-30)16(13-28)14-29/h7-12H,1-6H3
InChIKeyLITFKBKJGQMUOM-UHFFFAOYSA-N
MW468.65 g/mol
LogP7.83
Rot. Bonds2

About 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile

2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile (PubChem CID 122449507) has the molecular formula C27H24N4S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile
PubChem CID122449507
Molecular FormulaC27H24N4S2
Molecular Weight468.65 g/mol
Exact Mass468.14
IUPAC Name2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile
SMILESCC(C)(C)c1cc(-n2c3ccsc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc(C(C)(C)C)c1
InChIInChI=1S/C27H24N4S2/c1-26(2,3)17-9-18(27(4,5)6)11-19(10-17)31-21-7-8-32-24(21)25-22(31)12-23(33-25)20(15-30)16(13-28)14-29/h7-12H,1-6H3
InChIKeyLITFKBKJGQMUOM-UHFFFAOYSA-N
XLogP7.83
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile with MolForge

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Related Compounds

2-[7-(3,4,5-tridodecoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile
CID 71518344
2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzothiol-2-yl]ethene-1,1,2-tricarbonitrile
CID 137476824
2-[6-(3,6-ditert-butylcarbazol-9-yl)thieno[3,2-b][1]benzofuran-2-yl]ethene-1,1,2-tricarbonitrile
CID 137476819
2-[[5-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 122449553
7-phenyl-4-[4-[9-phenyl-6-(7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)carbazol-3-yl]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 90078339
7-[3,5-bis[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy]phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 174193607
2-[5-[1-(4-chlorophenyl)-5-[5-(1,2,2-tricyanoethenyl)thiophen-2-yl]pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 12040407
2-[5-[1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 101180221
2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile
CID 142499561
7-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 90078450
2-[5-[1-(4-butylphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 22111933
2-[5-[1-(2-bromo-4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 101148371

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile (CID 122449507) is 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile is CC(C)(C)c1cc(-n2c3ccsc3c3sc(C(C#N)=C(C#N)C#N)cc32)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile?
The InChIKey is LITFKBKJGQMUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4S2/c1-26(2,3)17-9-18(27(4,5)6)11-19(10-17)31-21-7-8-32-24(21)25-22(31)12-23(33-25)20(15-30)16(13-28)14-29/h7-12H,1-6H3.
What are the key properties of 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile?
2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile has a molecular weight of 468.65 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-ditert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 122449507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).