2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile

C42H43N5O2S — CID 10908579

About 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile

2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 10908579) has the molecular formula C42H43N5O2S and a molecular weight of 681.91 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
• PubChem CID: 10908579
• Molecular Formula: C42H43N5O2S
• Molecular Weight: 681.91 g/mol
• Exact Mass: 681.31
• IUPAC Name: 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
• SMILES: CCCCCCOc1c(C=C2C(=C(C#N)C#N)c3ccccc3C2=C(C#N)C#N)sc(/C=C/c2ccc(N(C)C)cc2)c1OCCCCCC
• InChI: InChI=1S/C42H43N5O2S/c1-5-7-9-13-23-48-41-37(22-19-30-17-20-33(21-18-30)47(3)4)50-38(42(41)49-24-14-10-8-6-2)25-36-39(31(26-43)27-44)34-15-11-12-16-35(34)40(36)32(28-45)29-46/h11-12,15-22,25H,5-10,13-14,23-24H2,1-4H3/b22-19+
• InChIKey: DNLJZRFVFMVDCL-ZBJSNUHESA-N
• XLogP: 10.60
• TPSA: 116.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.91
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile (CID 10908579) is 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile is CCCCCCOc1c(C=C2C(=C(C#N)C#N)c3ccccc3C2=C(C#N)C#N)sc(/C=C/c2ccc(N(C)C)cc2)c1OCCCCCC.

What is the InChIKey of 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?

The InChIKey is DNLJZRFVFMVDCL-ZBJSNUHESA-N. The full InChI is InChI=1S/C42H43N5O2S/c1-5-7-9-13-23-48-41-37(22-19-30-17-20-33(21-18-30)47(3)4)50-38(42(41)49-24-14-10-8-6-2)25-36-39(31(26-43)27-44)34-15-11-12-16-35(34)40(36)32(28-45)29-46/h11-12,15-22,25H,5-10,13-14,23-24H2,1-4H3/b22-19+.

What are the key properties of 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile?

2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 681.91 g/mol, XLogP of 10.60, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 10908579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).