2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C35H27N3S2 — CID 134511674

About 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 134511674) has the molecular formula C35H27N3S2 and a molecular weight of 553.76 g/mol. Its IUPAC name is 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 134511674
• Molecular Formula: C35H27N3S2
• Molecular Weight: 553.76 g/mol
• Exact Mass: 553.16
• IUPAC Name: 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
• SMILES: Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)cc1C
• InChI: InChI=1S/C35H27N3S2/c1-22-9-10-25(17-23(22)2)38(26-11-13-29-28-7-5-6-8-30(28)35(3,4)31(29)19-26)34-16-15-33(40-34)32-14-12-27(39-32)18-24(20-36)21-37/h5-19H,1-4H3
• InChIKey: GLURYRSCRORLBT-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 50.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.76
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 134511674) is 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)cc1C.

What is the InChIKey of 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is GLURYRSCRORLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3S2/c1-22-9-10-25(17-23(22)2)38(26-11-13-29-28-7-5-6-8-30(28)35(3,4)31(29)19-26)34-16-15-33(40-34)32-14-12-27(39-32)18-24(20-36)21-37/h5-19H,1-4H3.

What are the key properties of 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?

2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 553.76 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 134511674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).