2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C43H37N3OS — CID 138637337

About 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 138637337) has the molecular formula C43H37N3OS and a molecular weight of 643.86 g/mol. Its IUPAC name is 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 138637337
• Molecular Formula: C43H37N3OS
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.27
• IUPAC Name: 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C4/C(=O)c5ccccc5C4=C(C#N)C#N)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C43H37N3OS/c1-42(2,3)30-13-19-33(20-14-30)46(34-21-15-31(16-22-34)43(4,5)6)32-17-11-28(12-18-32)39-24-23-35(48-39)25-38-40(29(26-44)27-45)36-9-7-8-10-37(36)41(38)47/h7-25H,1-6H3/b38-25+
• InChIKey: ASGHCURGFAJASP-XPGZBYHPSA-N
• XLogP: 11.56
• TPSA: 67.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 138637337) is 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CC(C)(C)c1ccc(N(c2ccc(-c3ccc(/C=C4/C(=O)c5ccccc5C4=C(C#N)C#N)s3)cc2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is ASGHCURGFAJASP-XPGZBYHPSA-N. The full InChI is InChI=1S/C43H37N3OS/c1-42(2,3)30-13-19-33(20-14-30)46(34-21-15-31(16-22-34)43(4,5)6)32-17-11-28(12-18-32)39-24-23-35(48-39)25-38-40(29(26-44)27-45)36-9-7-8-10-37(36)41(38)47/h7-25H,1-6H3/b38-25+.

What are the key properties of 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 643.86 g/mol, XLogP of 11.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[[5-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 138637337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).