2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile

C41H29N3OS — CID 138500558

About 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile (PubChem CID 138500558) has the molecular formula C41H29N3OS and a molecular weight of 611.77 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
• PubChem CID: 138500558
• Molecular Formula: C41H29N3OS
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.20
• IUPAC Name: 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(/C=C/C3=CC(=C(C#N)C#N)C=C(c4ccccc4)O3)cc21
• InChI: InChI=1S/C41H29N3OS/c1-41(2)37-24-33(44(31-14-8-4-9-15-31)32-16-10-5-11-17-32)18-21-36(37)40-38(41)25-35(46-40)20-19-34-22-29(30(26-42)27-43)23-39(45-34)28-12-6-3-7-13-28/h3-25H,1-2H3/b20-19+
• InChIKey: YKBDXTWXXJIATE-FMQUCBEESA-N
• XLogP: 10.84
• TPSA: 60.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	10.84
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-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile (CID 138500558) is 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2sc(/C=C/C3=CC(=C(C#N)C#N)C=C(c4ccccc4)O3)cc21.

What is the InChIKey of 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?

The InChIKey is YKBDXTWXXJIATE-FMQUCBEESA-N. The full InChI is InChI=1S/C41H29N3OS/c1-41(2)37-24-33(44(31-14-8-4-9-15-31)32-16-10-5-11-17-32)18-21-36(37)40-38(41)25-35(46-40)20-19-34-22-29(30(26-42)27-43)23-39(45-34)28-12-6-3-7-13-28/h3-25H,1-2H3/b20-19+.

What are the key properties of 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile?

2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile has a molecular weight of 611.77 g/mol, XLogP of 10.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]ethenyl]-6-phenylpyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 138500558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).