2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile

C27H21N3OS3 — CID 118713194

About 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 118713194) has the molecular formula C27H21N3OS3 and a molecular weight of 499.69 g/mol. Its IUPAC name is 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 118713194
• Molecular Formula: C27H21N3OS3
• Molecular Weight: 499.69 g/mol
• Exact Mass: 499.08
• IUPAC Name: 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile
• SMILES: COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(C=C(C#N)C#N)s4)cc2n3C(C)(C)C)cc1
• InChI: InChI=1S/C27H21N3OS3/c1-27(2,3)30-20-12-23(17-5-7-18(31-4)8-6-17)33-25(20)26-21(30)13-24(34-26)22-10-9-19(32-22)11-16(14-28)15-29/h5-13H,1-4H3
• InChIKey: DDAJQIAOPFGFGL-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 61.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.69
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 118713194) is 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile is COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(C=C(C#N)C#N)s4)cc2n3C(C)(C)C)cc1.

What is the InChIKey of 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is DDAJQIAOPFGFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3OS3/c1-27(2,3)30-20-12-23(17-5-7-18(31-4)8-6-17)33-25(20)26-21(30)13-24(34-26)22-10-9-19(32-22)11-16(14-28)15-29/h5-13H,1-4H3.

What are the key properties of 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile?

2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 499.69 g/mol, XLogP of 8.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[7-tert-butyl-10-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 118713194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).