2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

C30H19N3S2 — CID 102196384

IUPAC2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C30H19N3S2/c31-20-22(21-32)19-27-15-16-29(34-27)30-18-17-28(35-30)23-11-13-26(14-12-23)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-19H
InChIKeyIOEWULYDQMZCPE-UHFFFAOYSA-N
MW485.64 g/mol
LogP9.04
Rot. Bonds6

About 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 102196384) has the molecular formula C30H19N3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
PubChem CID102196384
Molecular FormulaC30H19N3S2
Molecular Weight485.64 g/mol
Exact Mass485.10
IUPAC Name2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C30H19N3S2/c31-20-22(21-32)19-27-15-16-29(34-27)30-18-17-28(35-30)23-11-13-26(14-12-23)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-19H
InChIKeyIOEWULYDQMZCPE-UHFFFAOYSA-N
XLogP9.04
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (CID 102196384) is 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.
What is the InChIKey of 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
The InChIKey is IOEWULYDQMZCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3S2/c31-20-22(21-32)19-27-15-16-29(34-27)30-18-17-28(35-30)23-11-13-26(14-12-23)33(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-19H.
What are the key properties of 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile?
2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 485.64 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 102196384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).